 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/crystal_high_Cu_mut_NBO.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/crystal_high_Cu_mut_NBO.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-8645.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      8648.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                27-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Cu_mut_NBO.chk
 --------------------------------------------------------------
 # b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) geom=connectivity
 --------------------------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     3.35636  -1.95788  -1.87391 
 O                     2.58663  -0.96927  -2.03815 
 N                     2.8659   -3.21864  -1.62824 
 C                     1.43604  -3.51975  -1.66767 
 C                     0.72512  -3.41267  -0.31315 
 O                     0.9671   -2.44144   0.4881 
 N                    -0.20018  -4.35998  -0.05581 
 H                     0.93385  -2.77163  -2.2935 
 H                     1.28883  -4.51183  -2.11004 
 H                     3.51929  -3.97765  -1.4774 
 H                    -0.34655  -5.08397  -0.75064 
 C                    -1.14912  -4.30198   1.07361 
 H                    -1.72924  -5.22865   1.08807 
 H                    -0.60429  -4.21664   2.01974 
 H                    -1.82887  -3.45122   0.95144 
 C                     4.86643  -1.81936  -1.95097 
 H                     5.14676  -1.52699  -2.96963 
 H                     5.18885  -1.01586  -1.28056 
 H                     5.40043  -2.73986  -1.69266 
 Cu                    0.68162  -0.31128  -0.48419 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.356359   -1.957877   -1.873910
      2          8           0        2.586625   -0.969270   -2.038146
      3          7           0        2.865900   -3.218643   -1.628235
      4          6           0        1.436036   -3.519746   -1.667667
      5          6           0        0.725120   -3.412665   -0.313145
      6          8           0        0.967103   -2.441441    0.488099
      7          7           0       -0.200181   -4.359981   -0.055813
      8          1           0        0.933847   -2.771631   -2.293500
      9          1           0        1.288825   -4.511833   -2.110040
     10          1           0        3.519291   -3.977649   -1.477400
     11          1           0       -0.346546   -5.083967   -0.750639
     12          6           0       -1.149123   -4.301975    1.073605
     13          1           0       -1.729240   -5.228645    1.088070
     14          1           0       -0.604291   -4.216636    2.019743
     15          1           0       -1.828869   -3.451222    0.951439
     16          6           0        4.866434   -1.819358   -1.950968
     17          1           0        5.146760   -1.526991   -2.969634
     18          1           0        5.188848   -1.015862   -1.280563
     19          1           0        5.400432   -2.739855   -1.692660
     20         29           0        0.681618   -0.311279   -0.484194
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  O    1.263649   0.000000
     3  N    1.374932   2.303411   0.000000
     4  C    2.483870   2.822417   1.461755   0.000000
     5  C    3.387597   3.522926   2.519930   1.533492   0.000000
     6  O    3.394328   3.342462   2.947599   2.455599   1.282117
     7  N    4.660961   4.815896   3.629878   2.445664   1.349003
     8  H    2.589752   2.458737   2.091704   1.097058   2.091960
     9  H    3.294411   3.773487   2.095624   1.096176   2.180542
    10  H    2.064763   3.199163   1.012799   2.141455   3.079300
    11  H    4.974503   5.214585   3.816991   2.542701   2.033007
    12  C    5.872138   5.894551   4.959230   3.848312   2.495343
    13  H    6.733095   6.822184   5.703835   4.531379   3.359326
    14  H    5.995771   6.098671   5.132831   4.271485   2.802868
    15  H    6.090917   5.881691   5.361872   4.186170   2.850179
    16  C    1.518371   2.434703   2.462578   3.839168   4.729860
    17  H    2.142851   2.780830   3.140599   4.408590   5.492140
    18  H    2.144171   2.710658   3.220125   4.528011   5.158045
    19  H    2.196036   3.342431   2.580163   4.040457   4.920800
    20  Cu   3.434652   2.544950   3.812176   3.502002   3.106404
                    6          7          8          9         10
     6  O    0.000000
     7  N    2.310668   0.000000
     8  H    2.801325   2.969195   0.000000
     9  H    3.337717   2.541662   1.785489   0.000000
    10  H    3.568863   4.000195   2.967325   2.379194   0.000000
    11  H    3.200483   1.014082   3.060510   2.202214   4.086174
    12  C    2.877988   1.476293   4.244775   4.015374   5.329813
    13  H    3.924122   2.097872   4.956205   4.455384   5.974421
    14  H    2.822504   2.119383   4.801872   4.552597   5.412121
    15  H    3.008621   2.119675   4.315562   4.496395   5.897389
    16  C    4.641209   5.976367   4.060713   4.480403   2.587911
    17  H    5.501061   6.716097   4.444651   4.952963   3.298658
    18  H    4.794118   6.459472   4.713152   5.302832   3.405635
    19  H    4.949663   6.055654   4.506928   4.496601   2.262115
    20  Cu   2.358908   4.165701   3.064399   4.544967   4.741425
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.140913   0.000000
    13  H    2.305130   1.093372   0.000000
    14  H    2.914397   1.095126   1.776988   0.000000
    15  H    2.785715   1.095792   1.785449   1.796308   0.000000
    16  C    6.266867   7.176235   8.022587   7.172330   7.477568
    17  H    6.910313   7.980380   8.800374   8.074816   8.230242
    18  H    6.889912   7.517348   8.439070   7.395771   7.756363
    19  H    6.277740   7.279362   8.047283   7.212456   7.730465
    20  Cu   4.889444   4.658756   5.697784   4.814050   4.268821
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096240   0.000000
    18  H    1.094988   1.765215   0.000000
    19  H    1.095076   1.779340   1.785145   0.000000
    20  Cu   4.683846   5.252891   4.630957   5.442938   0.000000
 Stoichiometry    C5H10CuN2O2(2+,2)
 Framework group  C1[X(C5H10CuN2O2)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.117784   -0.775195   -0.027948
      2          8           0        2.007583    0.382299   -0.522791
      3          7           0        1.083894   -1.680224   -0.077261
      4          6           0       -0.152220   -1.411823   -0.809867
      5          6           0       -1.269237   -0.785511    0.033700
      6          8           0       -1.020895    0.151692    0.872629
      7          7           0       -2.516575   -1.238320   -0.209035
      8          1           0        0.050987   -0.661854   -1.584328
      9          1           0       -0.494767   -2.336112   -1.289401
     10          1           0        1.206598   -2.588126    0.354501
     11          1           0       -2.631477   -1.968496   -0.903299
     12          6           0       -3.741565   -0.607850    0.321386
     13          1           0       -4.600295   -1.220389    0.033566
     14          1           0       -3.697888   -0.560005    1.414595
     15          1           0       -3.858586    0.398527   -0.096073
     16          6           0        3.399454   -1.243409    0.638048
     17          1           0        4.198684   -1.279877   -0.111380
     18          1           0        3.697718   -0.513475    1.397808
     19          1           0        3.311358   -2.231131    1.102630
     20         29           0        0.097505    2.002122   -0.070523
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1431742      0.7113950      0.4728843
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are   695 symmetry adapted cartesian basis functions of A   symmetry.
 There are   612 symmetry adapted basis functions of A   symmetry.
   612 basis functions,   861 primitive gaussians,   695 cartesian basis functions
    49 alpha electrons       48 beta electrons
       nuclear repulsion energy       759.0628642897 Hartrees.
 NAtoms=   20 NActive=   20 NUniq=   20 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=   612 RedAO= T EigKep=  6.27D-06  NBF=   612
 NBsUse=   612 1.00D-06 EigRej= -1.00D+00 NBFU=   612
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 EnCoef did     1 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3PW91) =  -2096.28692141     A.U. after   29 cycles
            NFock= 29  Conv=0.59D-08     -V/T= 2.0019
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7652 S= 0.5076
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7652,   after     0.7501

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -323.32860 -39.13712 -34.35873 -34.35848 -34.35354
 Alpha  occ. eigenvalues --  -19.48549 -19.47913 -14.70656 -14.68986 -10.62261
 Alpha  occ. eigenvalues --  -10.61987 -10.55663 -10.47556 -10.45539  -4.66926
 Alpha  occ. eigenvalues --   -3.16859  -3.16769  -3.15803  -1.40809  -1.39513
 Alpha  occ. eigenvalues --   -1.28596  -1.26808  -1.10340  -1.03978  -0.99858
 Alpha  occ. eigenvalues --   -0.94251  -0.92466  -0.86865  -0.84540  -0.83906
 Alpha  occ. eigenvalues --   -0.80652  -0.78863  -0.77599  -0.75748  -0.74875
 Alpha  occ. eigenvalues --   -0.73441  -0.70900  -0.68775  -0.68237  -0.68000
 Alpha  occ. eigenvalues --   -0.67105  -0.66010  -0.65401  -0.65197  -0.65144
 Alpha  occ. eigenvalues --   -0.64755  -0.63807  -0.62513  -0.60687
 Alpha virt. eigenvalues --   -0.42344  -0.34746  -0.33511  -0.28129  -0.26290
 Alpha virt. eigenvalues --   -0.24995  -0.23648  -0.22875  -0.21138  -0.19977
 Alpha virt. eigenvalues --   -0.19073  -0.18979  -0.17773  -0.17051  -0.16224
 Alpha virt. eigenvalues --   -0.15551  -0.15353  -0.15170  -0.14136  -0.14021
 Alpha virt. eigenvalues --   -0.13864  -0.12921  -0.12164  -0.11953  -0.11589
 Alpha virt. eigenvalues --   -0.11317  -0.10824  -0.10652  -0.09787  -0.09389
 Alpha virt. eigenvalues --   -0.08917  -0.08810  -0.07692  -0.07111  -0.07045
 Alpha virt. eigenvalues --   -0.06554  -0.05968  -0.05744  -0.05509  -0.05298
 Alpha virt. eigenvalues --   -0.04534  -0.04123  -0.03671  -0.03448  -0.03184
 Alpha virt. eigenvalues --   -0.02994  -0.02753  -0.01969  -0.01205  -0.00831
 Alpha virt. eigenvalues --   -0.00397  -0.00304  -0.00029   0.00848   0.01117
 Alpha virt. eigenvalues --    0.01800   0.02501   0.02712   0.02851   0.03760
 Alpha virt. eigenvalues --    0.04522   0.04768   0.05556   0.06045   0.06459
 Alpha virt. eigenvalues --    0.06853   0.07787   0.08272   0.08805   0.09693
 Alpha virt. eigenvalues --    0.10292   0.10489   0.11127   0.11434   0.11859
 Alpha virt. eigenvalues --    0.13152   0.14131   0.14728   0.15136   0.15815
 Alpha virt. eigenvalues --    0.17014   0.17173   0.18074   0.19196   0.19800
 Alpha virt. eigenvalues --    0.20243   0.21031   0.21661   0.22638   0.22744
 Alpha virt. eigenvalues --    0.24192   0.24905   0.25333   0.26359   0.26693
 Alpha virt. eigenvalues --    0.27139   0.28044   0.28389   0.28513   0.29842
 Alpha virt. eigenvalues --    0.30374   0.30720   0.31081   0.31775   0.32054
 Alpha virt. eigenvalues --    0.32621   0.33605   0.33712   0.33994   0.34479
 Alpha virt. eigenvalues --    0.35439   0.36807   0.36866   0.37714   0.38104
 Alpha virt. eigenvalues --    0.39468   0.40173   0.40844   0.41646   0.42882
 Alpha virt. eigenvalues --    0.44039   0.44507   0.45341   0.45864   0.46557
 Alpha virt. eigenvalues --    0.47766   0.48377   0.49119   0.49898   0.50832
 Alpha virt. eigenvalues --    0.52283   0.52570   0.53384   0.54126   0.55741
 Alpha virt. eigenvalues --    0.56433   0.57214   0.57771   0.58065   0.59007
 Alpha virt. eigenvalues --    0.59499   0.60693   0.61276   0.62680   0.62750
 Alpha virt. eigenvalues --    0.64152   0.64971   0.66268   0.66864   0.67112
 Alpha virt. eigenvalues --    0.67639   0.68566   0.69210   0.69847   0.70243
 Alpha virt. eigenvalues --    0.71128   0.71714   0.73192   0.74115   0.74609
 Alpha virt. eigenvalues --    0.75777   0.76659   0.77450   0.78343   0.79484
 Alpha virt. eigenvalues --    0.79934   0.81351   0.82455   0.84171   0.85223
 Alpha virt. eigenvalues --    0.87233   0.88292   0.88676   0.89649   0.90869
 Alpha virt. eigenvalues --    0.93104   0.94496   0.96366   0.97573   0.99029
 Alpha virt. eigenvalues --    1.00788   1.01559   1.03215   1.05619   1.07041
 Alpha virt. eigenvalues --    1.08032   1.10119   1.11139   1.12690   1.13951
 Alpha virt. eigenvalues --    1.14825   1.15825   1.16880   1.18784   1.21311
 Alpha virt. eigenvalues --    1.22940   1.24088   1.26379   1.26993   1.29050
 Alpha virt. eigenvalues --    1.29955   1.31139   1.33549   1.34578   1.36052
 Alpha virt. eigenvalues --    1.38587   1.39574   1.41219   1.41867   1.43632
 Alpha virt. eigenvalues --    1.44114   1.44766   1.45076   1.47099   1.47551
 Alpha virt. eigenvalues --    1.48775   1.50332   1.50754   1.51310   1.51933
 Alpha virt. eigenvalues --    1.52987   1.53337   1.54585   1.55516   1.56050
 Alpha virt. eigenvalues --    1.57817   1.58601   1.60588   1.61726   1.63084
 Alpha virt. eigenvalues --    1.65143   1.66530   1.67611   1.68431   1.69600
 Alpha virt. eigenvalues --    1.71788   1.72448   1.74289   1.76404   1.77584
 Alpha virt. eigenvalues --    1.78653   1.79978   1.82053   1.84179   1.86870
 Alpha virt. eigenvalues --    1.88681   1.89328   1.90475   1.91647   1.95012
 Alpha virt. eigenvalues --    1.96596   1.96978   1.99845   2.00449   2.04221
 Alpha virt. eigenvalues --    2.05985   2.06294   2.08987   2.10837   2.12914
 Alpha virt. eigenvalues --    2.17319   2.18293   2.19541   2.21164   2.24537
 Alpha virt. eigenvalues --    2.25009   2.27505   2.30227   2.30280   2.31564
 Alpha virt. eigenvalues --    2.33731   2.34500   2.35887   2.36912   2.37312
 Alpha virt. eigenvalues --    2.39341   2.40673   2.43225   2.43908   2.47418
 Alpha virt. eigenvalues --    2.48583   2.51529   2.52010   2.54574   2.54781
 Alpha virt. eigenvalues --    2.57007   2.57643   2.58762   2.59392   2.61413
 Alpha virt. eigenvalues --    2.63294   2.64559   2.66108   2.68199   2.68982
 Alpha virt. eigenvalues --    2.70385   2.71343   2.72563   2.75065   2.76311
 Alpha virt. eigenvalues --    2.77946   2.79408   2.83607   2.84251   2.84685
 Alpha virt. eigenvalues --    2.85477   2.86491   2.87429   2.88956   2.89754
 Alpha virt. eigenvalues --    2.90283   2.91109   2.94370   2.94733   2.96742
 Alpha virt. eigenvalues --    2.97498   3.00080   3.02148   3.02729   3.04445
 Alpha virt. eigenvalues --    3.05165   3.07712   3.08177   3.10352   3.11917
 Alpha virt. eigenvalues --    3.15913   3.16487   3.19627   3.21584   3.23097
 Alpha virt. eigenvalues --    3.24467   3.24644   3.25480   3.26839   3.28896
 Alpha virt. eigenvalues --    3.30925   3.34075   3.37214   3.37905   3.38775
 Alpha virt. eigenvalues --    3.41028   3.42721   3.45851   3.47178   3.49279
 Alpha virt. eigenvalues --    3.50856   3.52679   3.54162   3.57521   3.58801
 Alpha virt. eigenvalues --    3.61302   3.65520   3.67798   3.69617   3.71027
 Alpha virt. eigenvalues --    3.72551   3.75176   3.77783   3.79477   3.81393
 Alpha virt. eigenvalues --    3.83954   3.86633   3.87967   3.88797   3.89358
 Alpha virt. eigenvalues --    3.90623   3.94073   3.94548   3.98010   3.99299
 Alpha virt. eigenvalues --    4.01254   4.03840   4.07109   4.10341   4.11987
 Alpha virt. eigenvalues --    4.18254   4.19545   4.23394   4.26164   4.26513
 Alpha virt. eigenvalues --    4.28016   4.28569   4.30601   4.31811   4.32372
 Alpha virt. eigenvalues --    4.34027   4.34971   4.35641   4.37677   4.39081
 Alpha virt. eigenvalues --    4.40347   4.43183   4.44242   4.45340   4.45930
 Alpha virt. eigenvalues --    4.49247   4.52223   4.54106   4.55384   4.57150
 Alpha virt. eigenvalues --    4.58064   4.59732   4.61552   4.62153   4.63609
 Alpha virt. eigenvalues --    4.64134   4.65574   4.66757   4.68362   4.70235
 Alpha virt. eigenvalues --    4.72826   4.73127   4.74194   4.77760   4.78694
 Alpha virt. eigenvalues --    4.83489   4.86406   4.91583   4.93205   4.96778
 Alpha virt. eigenvalues --    4.97882   5.00443   5.03154   5.03651   5.05124
 Alpha virt. eigenvalues --    5.07956   5.08815   5.09946   5.11160   5.17923
 Alpha virt. eigenvalues --    5.21100   5.21469   5.22616   5.29633   5.32520
 Alpha virt. eigenvalues --    5.34041   5.36599   5.54054   5.57167   5.71064
 Alpha virt. eigenvalues --    5.72712   5.74473   5.75155   5.75237   5.75329
 Alpha virt. eigenvalues --    5.75388   5.75538   5.76462   5.78387   5.81173
 Alpha virt. eigenvalues --    5.85589   5.87959   5.89626   5.91670   6.29451
 Alpha virt. eigenvalues --    6.31224   6.56421   6.61734   6.90388   6.91066
 Alpha virt. eigenvalues --    7.03942   7.05146   7.06946   7.09033   7.11641
 Alpha virt. eigenvalues --    7.13444   7.20292   7.21177   7.23483   7.25658
 Alpha virt. eigenvalues --    7.27754   7.30759   7.31747   7.39233   7.42024
 Alpha virt. eigenvalues --    7.49699   7.53970   7.55489   7.57495   7.61922
 Alpha virt. eigenvalues --    7.62920   7.63968   7.75354   7.86362   7.93131
 Alpha virt. eigenvalues --    8.00757   8.05030   8.05312   8.08330   8.09568
 Alpha virt. eigenvalues --    8.11863   8.16898   8.17494   8.19267   8.20754
 Alpha virt. eigenvalues --    8.21599   8.23047   8.31903   8.35175   8.37157
 Alpha virt. eigenvalues --    8.37841   8.39428   8.40524   8.40864   8.42610
 Alpha virt. eigenvalues --    8.44832   8.58544   8.60180   8.97871   8.98491
 Alpha virt. eigenvalues --    9.16133   9.18383   9.22769   9.41047   9.45636
 Alpha virt. eigenvalues --    9.46395   9.48702   9.52010   9.52308   9.60524
 Alpha virt. eigenvalues --    9.65785  10.25593  10.27648  10.29209  10.31369
 Alpha virt. eigenvalues --   10.53478  10.55425  11.05683  11.06684  11.20638
 Alpha virt. eigenvalues --   11.26148  13.60261  13.60788  13.62289  13.63554
 Alpha virt. eigenvalues --   13.64491  13.67532  13.72013  14.05939  14.09752
 Alpha virt. eigenvalues --   14.11159  14.13510  14.29509  14.29822  14.40849
 Alpha virt. eigenvalues --   14.42617  14.69766  14.71824  24.69406  24.71380
 Alpha virt. eigenvalues --   25.54954  25.89431  25.89889  32.04002  36.42591
 Alpha virt. eigenvalues --   36.44474  42.79338  42.90365  42.94371  49.99625
 Alpha virt. eigenvalues --   50.01963 184.01935 979.29786
  Beta  occ. eigenvalues -- -323.32865 -39.13257 -34.35376 -34.35363 -34.35229
  Beta  occ. eigenvalues --  -19.47547 -19.47186 -14.70224 -14.68755 -10.62299
  Beta  occ. eigenvalues --  -10.62108 -10.55612 -10.47550 -10.45489  -4.66031
  Beta  occ. eigenvalues --   -3.15558  -3.15532  -3.15470  -1.39182  -1.38172
  Beta  occ. eigenvalues --   -1.27460  -1.26107  -1.09938  -1.03667  -0.99609
  Beta  occ. eigenvalues --   -0.93788  -0.92092  -0.86279  -0.83926  -0.83036
  Beta  occ. eigenvalues --   -0.79974  -0.78192  -0.76964  -0.74732  -0.74149
  Beta  occ. eigenvalues --   -0.73053  -0.69857  -0.68665  -0.67955  -0.67243
  Beta  occ. eigenvalues --   -0.65578  -0.64875  -0.64745  -0.64595  -0.63115
  Beta  occ. eigenvalues --   -0.62012  -0.61028  -0.59814
  Beta virt. eigenvalues --   -0.54434  -0.42195  -0.34283  -0.33003  -0.28256
  Beta virt. eigenvalues --   -0.26124  -0.24905  -0.23547  -0.22760  -0.21003
  Beta virt. eigenvalues --   -0.19852  -0.19009  -0.18910  -0.17721  -0.16915
  Beta virt. eigenvalues --   -0.16181  -0.15486  -0.15317  -0.15062  -0.14048
  Beta virt. eigenvalues --   -0.13958  -0.13763  -0.12785  -0.12093  -0.11898
  Beta virt. eigenvalues --   -0.11541  -0.11243  -0.10799  -0.10572  -0.09719
  Beta virt. eigenvalues --   -0.09289  -0.08896  -0.08714  -0.07644  -0.07064
  Beta virt. eigenvalues --   -0.06986  -0.06486  -0.05904  -0.05706  -0.05445
  Beta virt. eigenvalues --   -0.05260  -0.04485  -0.04094  -0.03647  -0.03393
  Beta virt. eigenvalues --   -0.03168  -0.02951  -0.02696  -0.01893  -0.01166
  Beta virt. eigenvalues --   -0.00746  -0.00331  -0.00222   0.00064   0.00929
  Beta virt. eigenvalues --    0.01166   0.01864   0.02585   0.02780   0.02955
  Beta virt. eigenvalues --    0.03840   0.04579   0.04998   0.05720   0.06149
  Beta virt. eigenvalues --    0.06560   0.06914   0.07810   0.08434   0.08886
  Beta virt. eigenvalues --    0.09755   0.10354   0.10567   0.11220   0.11502
  Beta virt. eigenvalues --    0.11909   0.13184   0.14255   0.14786   0.15207
  Beta virt. eigenvalues --    0.15989   0.17147   0.17386   0.18206   0.19291
  Beta virt. eigenvalues --    0.19918   0.20330   0.21074   0.21745   0.22666
  Beta virt. eigenvalues --    0.22845   0.24236   0.25012   0.25412   0.26485
  Beta virt. eigenvalues --    0.26756   0.27236   0.28120   0.28472   0.28574
  Beta virt. eigenvalues --    0.29907   0.30457   0.30767   0.31130   0.31826
  Beta virt. eigenvalues --    0.32110   0.32681   0.33663   0.33765   0.34086
  Beta virt. eigenvalues --    0.34536   0.35539   0.36906   0.36961   0.37779
  Beta virt. eigenvalues --    0.38166   0.39484   0.40248   0.40923   0.41728
  Beta virt. eigenvalues --    0.42990   0.44108   0.44611   0.45390   0.45886
  Beta virt. eigenvalues --    0.46707   0.47868   0.48467   0.49154   0.49978
  Beta virt. eigenvalues --    0.50952   0.52429   0.52690   0.53568   0.54226
  Beta virt. eigenvalues --    0.55873   0.56528   0.57342   0.57832   0.58168
  Beta virt. eigenvalues --    0.59081   0.59587   0.60745   0.61405   0.62783
  Beta virt. eigenvalues --    0.62911   0.64271   0.65143   0.66355   0.67030
  Beta virt. eigenvalues --    0.67228   0.67784   0.68667   0.69303   0.69990
  Beta virt. eigenvalues --    0.70445   0.71320   0.71800   0.73339   0.74392
  Beta virt. eigenvalues --    0.74819   0.75980   0.76820   0.77652   0.78547
  Beta virt. eigenvalues --    0.79630   0.80001   0.81667   0.82537   0.84474
  Beta virt. eigenvalues --    0.85326   0.87505   0.88725   0.88871   0.89931
  Beta virt. eigenvalues --    0.91164   0.93392   0.94730   0.96554   0.97776
  Beta virt. eigenvalues --    0.99343   1.00946   1.01795   1.03373   1.05773
  Beta virt. eigenvalues --    1.07213   1.08149   1.10400   1.11295   1.12800
  Beta virt. eigenvalues --    1.14049   1.14917   1.16153   1.16988   1.19009
  Beta virt. eigenvalues --    1.21446   1.23106   1.24261   1.26701   1.27241
  Beta virt. eigenvalues --    1.29222   1.30087   1.31433   1.33674   1.35006
  Beta virt. eigenvalues --    1.36300   1.38815   1.39733   1.41499   1.41975
  Beta virt. eigenvalues --    1.43735   1.44385   1.45019   1.45352   1.47217
  Beta virt. eigenvalues --    1.47688   1.48918   1.50468   1.50900   1.51414
  Beta virt. eigenvalues --    1.52090   1.53088   1.53441   1.54772   1.55648
  Beta virt. eigenvalues --    1.56127   1.57993   1.58788   1.60660   1.61943
  Beta virt. eigenvalues --    1.63342   1.65280   1.66665   1.67716   1.68539
  Beta virt. eigenvalues --    1.69715   1.71907   1.72636   1.74454   1.76499
  Beta virt. eigenvalues --    1.77859   1.78796   1.80172   1.82210   1.84304
  Beta virt. eigenvalues --    1.87066   1.88929   1.89680   1.90610   1.91861
  Beta virt. eigenvalues --    1.95157   1.96793   1.97163   2.00058   2.00702
  Beta virt. eigenvalues --    2.04347   2.06166   2.06553   2.09199   2.11027
  Beta virt. eigenvalues --    2.13143   2.17728   2.18425   2.19701   2.21444
  Beta virt. eigenvalues --    2.24869   2.25174   2.27666   2.30349   2.30473
  Beta virt. eigenvalues --    2.31688   2.33902   2.34670   2.35957   2.37060
  Beta virt. eigenvalues --    2.37464   2.39448   2.40897   2.43432   2.44060
  Beta virt. eigenvalues --    2.47532   2.48884   2.51539   2.52210   2.54648
  Beta virt. eigenvalues --    2.54871   2.57152   2.57774   2.58905   2.59447
  Beta virt. eigenvalues --    2.61484   2.63381   2.64706   2.66197   2.68397
  Beta virt. eigenvalues --    2.69124   2.70510   2.71464   2.72747   2.75193
  Beta virt. eigenvalues --    2.76378   2.78047   2.79542   2.83766   2.84392
  Beta virt. eigenvalues --    2.84768   2.85619   2.86615   2.87547   2.89078
  Beta virt. eigenvalues --    2.90014   2.90422   2.91289   2.94643   2.94937
  Beta virt. eigenvalues --    2.96854   2.97624   3.00320   3.02366   3.02966
  Beta virt. eigenvalues --    3.04687   3.05368   3.07832   3.08357   3.10511
  Beta virt. eigenvalues --    3.12471   3.16192   3.17136   3.20681   3.22056
  Beta virt. eigenvalues --    3.23572   3.24699   3.24808   3.25600   3.27090
  Beta virt. eigenvalues --    3.29165   3.31486   3.34506   3.37721   3.38786
  Beta virt. eigenvalues --    3.39557   3.41830   3.43111   3.46559   3.48019
  Beta virt. eigenvalues --    3.50198   3.51229   3.53214   3.54842   3.57823
  Beta virt. eigenvalues --    3.59038   3.61675   3.65755   3.68019   3.69981
  Beta virt. eigenvalues --    3.71381   3.73074   3.75765   3.78549   3.80236
  Beta virt. eigenvalues --    3.81865   3.84357   3.86986   3.88184   3.89076
  Beta virt. eigenvalues --    3.89724   3.91102   3.94176   3.95039   3.98334
  Beta virt. eigenvalues --    3.99773   4.01455   4.04116   4.07385   4.10665
  Beta virt. eigenvalues --    4.12345   4.18591   4.19796   4.23609   4.26409
  Beta virt. eigenvalues --    4.26685   4.28301   4.28822   4.30890   4.32195
  Beta virt. eigenvalues --    4.32629   4.34326   4.35501   4.35937   4.37965
  Beta virt. eigenvalues --    4.39510   4.40653   4.43649   4.44690   4.45962
  Beta virt. eigenvalues --    4.46208   4.49639   4.52439   4.54249   4.55637
  Beta virt. eigenvalues --    4.57327   4.58445   4.59965   4.61685   4.62329
  Beta virt. eigenvalues --    4.63727   4.64387   4.65758   4.67846   4.68686
  Beta virt. eigenvalues --    4.70855   4.73580   4.74236   4.75761   4.79000
  Beta virt. eigenvalues --    4.79901   4.84305   4.87121   4.92212   4.93928
  Beta virt. eigenvalues --    4.97171   4.98416   5.01925   5.03574   5.04184
  Beta virt. eigenvalues --    5.05384   5.08245   5.09274   5.10498   5.11291
  Beta virt. eigenvalues --    5.18902   5.21963   5.22751   5.24145   5.30569
  Beta virt. eigenvalues --    5.33385   5.35185   5.38090   5.54663   5.57790
  Beta virt. eigenvalues --    5.71379   5.72998   5.74801   5.75266   5.75354
  Beta virt. eigenvalues --    5.75453   5.75576   5.75739   5.76903   5.78865
  Beta virt. eigenvalues --    5.81667   5.86153   5.88580   5.89912   5.91931
  Beta virt. eigenvalues --    6.30189   6.32155   6.56769   6.62048   6.90124
  Beta virt. eigenvalues --    6.91065   7.03800   7.04960   7.07269   7.09306
  Beta virt. eigenvalues --    7.11951   7.13671   7.20406   7.22481   7.23240
  Beta virt. eigenvalues --    7.25761   7.27637   7.30718   7.31777   7.39222
  Beta virt. eigenvalues --    7.42037   7.49931   7.54104   7.55576   7.57620
  Beta virt. eigenvalues --    7.61961   7.62969   7.64048   7.75445   7.86394
  Beta virt. eigenvalues --    7.93203   8.00840   8.05032   8.05441   8.08317
  Beta virt. eigenvalues --    8.09512   8.12120   8.17023   8.17589   8.19255
  Beta virt. eigenvalues --    8.20765   8.21664   8.23184   8.32097   8.35318
  Beta virt. eigenvalues --    8.37325   8.37961   8.39499   8.40602   8.40887
  Beta virt. eigenvalues --    8.42699   8.44861   8.58531   8.60151   8.97961
  Beta virt. eigenvalues --    8.98590   9.16135   9.18489   9.22930   9.41261
  Beta virt. eigenvalues --    9.45834   9.46587   9.48760   9.52044   9.52304
  Beta virt. eigenvalues --    9.61250   9.66529  10.27177  10.29405  10.30012
  Beta virt. eigenvalues --   10.32396  10.55503  10.56426  11.05958  11.07045
  Beta virt. eigenvalues --   11.21058  11.26466  13.60758  13.61239  13.62731
  Beta virt. eigenvalues --   13.63983  13.65559  13.68909  13.73574  14.09816
  Beta virt. eigenvalues --   14.13613  14.14279  14.16488  14.30529  14.30992
  Beta virt. eigenvalues --   14.43479  14.45929  14.71462  14.73102  24.69357
  Beta virt. eigenvalues --   24.71280  25.55014  25.89449  25.89941  32.04598
  Beta virt. eigenvalues --   36.43049  36.44726  42.79532  42.90975  42.94998
  Beta virt. eigenvalues --   50.00414  50.02970 184.02157 979.29825
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.469133   0.146958   0.198800  -0.015868  -0.107629   0.023102
     2  O    0.146958   8.558005  -0.128474   0.049822  -0.049191  -0.003409
     3  N    0.198800  -0.128474   7.752109  -0.043135  -0.035067   0.000269
     4  C   -0.015868   0.049822  -0.043135   6.029510  -0.884390  -0.057055
     5  C   -0.107629  -0.049191  -0.035067  -0.884390   5.822551   0.220630
     6  O    0.023102  -0.003409   0.000269  -0.057055   0.220630   8.514507
     7  N    0.001211  -0.002570   0.005095  -0.255812   0.224508  -0.200358
     8  H    0.002466  -0.009090   0.030812   0.369143  -0.062252  -0.002724
     9  H    0.015015   0.007868  -0.081909   0.541834  -0.125667   0.002336
    10  H   -0.034492   0.003638   0.294663  -0.010254  -0.011142   0.002548
    11  H   -0.001783  -0.000569   0.004064   0.001245  -0.035893   0.002254
    12  C    0.001176  -0.001390   0.002388  -0.041909  -0.053154  -0.013800
    13  H    0.000438  -0.000014   0.000193  -0.009222   0.020737   0.001078
    14  H   -0.001475  -0.000058   0.000096   0.013414  -0.002592   0.004794
    15  H   -0.000210   0.000151  -0.000757   0.005391   0.005513  -0.000710
    16  C   -0.404031  -0.085556  -0.233180  -0.058185  -0.019559   0.005689
    17  H   -0.013832  -0.003266   0.006422   0.010002  -0.001910  -0.000319
    18  H   -0.068139  -0.008106   0.008437   0.000647   0.006565   0.000176
    19  H   -0.078301   0.006412  -0.041482  -0.012446  -0.006020   0.000645
    20  Cu   0.032202   0.060121  -0.008464   0.017796  -0.067367   0.111224
               7          8          9         10         11         12
     1  C    0.001211   0.002466   0.015015  -0.034492  -0.001783   0.001176
     2  O   -0.002570  -0.009090   0.007868   0.003638  -0.000569  -0.001390
     3  N    0.005095   0.030812  -0.081909   0.294663   0.004064   0.002388
     4  C   -0.255812   0.369143   0.541834  -0.010254   0.001245  -0.041909
     5  C    0.224508  -0.062252  -0.125667  -0.011142  -0.035893  -0.053154
     6  O   -0.200358  -0.002724   0.002336   0.002548   0.002254  -0.013800
     7  N    7.798499  -0.017115  -0.021546   0.002725   0.322092   0.038109
     8  H   -0.017115   0.727682  -0.072096  -0.011898   0.001651   0.001937
     9  H   -0.021546  -0.072096   0.731861   0.000438  -0.002328  -0.006361
    10  H    0.002725  -0.011898   0.000438   0.466980   0.001044   0.000820
    11  H    0.322092   0.001651  -0.002328   0.001044   0.422294  -0.048937
    12  C    0.038109   0.001937  -0.006361   0.000820  -0.048937   4.455835
    13  H   -0.061471   0.000114   0.001717  -0.000173   0.000945   0.445062
    14  H   -0.039882  -0.000784   0.002082  -0.000179  -0.006167   0.376148
    15  H   -0.030131   0.000484  -0.001448  -0.000043   0.005752   0.364805
    16  C   -0.000509  -0.009867   0.010750  -0.030566  -0.000667  -0.000142
    17  H   -0.000063  -0.000025  -0.000319   0.000147   0.000024  -0.000063
    18  H    0.000021   0.000386  -0.000500   0.000727   0.000040   0.000082
    19  H    0.000129   0.000034   0.001956  -0.006561  -0.000140   0.000021
    20  Cu   0.003747   0.001609   0.001925  -0.001218  -0.000770   0.003966
              13         14         15         16         17         18
     1  C    0.000438  -0.001475  -0.000210  -0.404031  -0.013832  -0.068139
     2  O   -0.000014  -0.000058   0.000151  -0.085556  -0.003266  -0.008106
     3  N    0.000193   0.000096  -0.000757  -0.233180   0.006422   0.008437
     4  C   -0.009222   0.013414   0.005391  -0.058185   0.010002   0.000647
     5  C    0.020737  -0.002592   0.005513  -0.019559  -0.001910   0.006565
     6  O    0.001078   0.004794  -0.000710   0.005689  -0.000319   0.000176
     7  N   -0.061471  -0.039882  -0.030131  -0.000509  -0.000063   0.000021
     8  H    0.000114  -0.000784   0.000484  -0.009867  -0.000025   0.000386
     9  H    0.001717   0.002082  -0.001448   0.010750  -0.000319  -0.000500
    10  H   -0.000173  -0.000179  -0.000043  -0.030566   0.000147   0.000727
    11  H    0.000945  -0.006167   0.005752  -0.000667   0.000024   0.000040
    12  C    0.445062   0.376148   0.364805  -0.000142  -0.000063   0.000082
    13  H    0.710178  -0.057703  -0.062442  -0.000036  -0.000002  -0.000001
    14  H   -0.057703   0.698932  -0.025675  -0.000041   0.000000   0.000014
    15  H   -0.062442  -0.025675   0.703412   0.000011   0.000005  -0.000002
    16  C   -0.000036  -0.000041   0.000011   5.516336   0.365690   0.421104
    17  H   -0.000002   0.000000   0.000005   0.365690   0.613624  -0.023867
    18  H   -0.000001   0.000014  -0.000002   0.421104  -0.023867   0.644227
    19  H    0.000011  -0.000023   0.000006   0.493964  -0.040190  -0.041464
    20  Cu   0.000579  -0.000515  -0.002243   0.003455  -0.000777  -0.000807
              19         20
     1  C   -0.078301   0.032202
     2  O    0.006412   0.060121
     3  N   -0.041482  -0.008464
     4  C   -0.012446   0.017796
     5  C   -0.006020  -0.067367
     6  O    0.000645   0.111224
     7  N    0.000129   0.003747
     8  H    0.000034   0.001609
     9  H    0.001956   0.001925
    10  H   -0.006561  -0.001218
    11  H   -0.000140  -0.000770
    12  C    0.000021   0.003966
    13  H    0.000011   0.000579
    14  H   -0.000023  -0.000515
    15  H    0.000006  -0.002243
    16  C    0.493964   0.003455
    17  H   -0.040190  -0.000777
    18  H   -0.041464  -0.000807
    19  H    0.727209   0.000945
    20  Cu   0.000945  27.986480
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.062866  -0.016561  -0.011619  -0.004614  -0.000721   0.001083
     2  O   -0.016561   0.425135  -0.011274   0.009284  -0.008561  -0.001972
     3  N   -0.011619  -0.011274   0.255143  -0.017155   0.001511   0.003231
     4  C   -0.004614   0.009284  -0.017155   0.157368  -0.037427   0.008753
     5  C   -0.000721  -0.008561   0.001511  -0.037427  -0.012457  -0.013118
     6  O    0.001083  -0.001972   0.003231   0.008753  -0.013118   0.312193
     7  N   -0.001773  -0.000860   0.001772  -0.053665   0.003199  -0.021658
     8  H    0.001308  -0.003050   0.000178  -0.014678   0.009783  -0.000055
     9  H   -0.003344  -0.000516  -0.002163  -0.015894   0.013149  -0.000471
    10  H    0.003584  -0.000113  -0.004630   0.001484  -0.001236  -0.000025
    11  H   -0.000161  -0.000016  -0.000072   0.001172   0.001688   0.000070
    12  C   -0.000539  -0.000533   0.000535  -0.013444   0.005398  -0.005574
    13  H   -0.000062  -0.000024   0.000024  -0.001450  -0.000584  -0.000494
    14  H    0.000139   0.000011  -0.000096   0.002434   0.002525   0.002919
    15  H   -0.000033  -0.000039   0.000042  -0.002530  -0.003069  -0.002278
    16  C    0.014570  -0.010202  -0.006989  -0.000502  -0.003924   0.000321
    17  H   -0.000478   0.002462   0.000877  -0.000031   0.000372  -0.000004
    18  H    0.002296  -0.000884  -0.000775   0.000043  -0.000209  -0.000022
    19  H   -0.001497   0.000365   0.001815  -0.000593   0.000892  -0.000010
    20  Cu  -0.008027  -0.009228   0.003917  -0.008950   0.009422  -0.006996
               7          8          9         10         11         12
     1  C   -0.001773   0.001308  -0.003344   0.003584  -0.000161  -0.000539
     2  O   -0.000860  -0.003050  -0.000516  -0.000113  -0.000016  -0.000533
     3  N    0.001772   0.000178  -0.002163  -0.004630  -0.000072   0.000535
     4  C   -0.053665  -0.014678  -0.015894   0.001484   0.001172  -0.013444
     5  C    0.003199   0.009783   0.013149  -0.001236   0.001688   0.005398
     6  O   -0.021658  -0.000055  -0.000471  -0.000025   0.000070  -0.005574
     7  N    0.168347   0.003175   0.004041  -0.000260  -0.002459   0.002245
     8  H    0.003175   0.003052   0.003090  -0.000343   0.000133   0.001228
     9  H    0.004041   0.003090   0.017042  -0.000525  -0.000371   0.000858
    10  H   -0.000260  -0.000343  -0.000525  -0.010788   0.000017  -0.000113
    11  H   -0.002459   0.000133  -0.000371   0.000017  -0.005055   0.000216
    12  C    0.002245   0.001228   0.000858  -0.000113   0.000216   0.001744
    13  H    0.000804   0.000088   0.000081  -0.000006  -0.000049   0.001474
    14  H   -0.004649  -0.000051   0.000014  -0.000005  -0.000117  -0.001097
    15  H    0.001478   0.000056   0.000105  -0.000003   0.000011   0.005313
    16  C   -0.000028  -0.000470   0.000057   0.001136  -0.000047  -0.000046
    17  H    0.000014   0.000007  -0.000010  -0.000176   0.000005   0.000002
    18  H   -0.000029  -0.000005   0.000007   0.000088  -0.000004  -0.000007
    19  H    0.000069   0.000100   0.000096  -0.000345   0.000004   0.000029
    20  Cu  -0.000942   0.001463  -0.000620   0.000169   0.000029  -0.000139
              13         14         15         16         17         18
     1  C   -0.000062   0.000139  -0.000033   0.014570  -0.000478   0.002296
     2  O   -0.000024   0.000011  -0.000039  -0.010202   0.002462  -0.000884
     3  N    0.000024  -0.000096   0.000042  -0.006989   0.000877  -0.000775
     4  C   -0.001450   0.002434  -0.002530  -0.000502  -0.000031   0.000043
     5  C   -0.000584   0.002525  -0.003069  -0.003924   0.000372  -0.000209
     6  O   -0.000494   0.002919  -0.002278   0.000321  -0.000004  -0.000022
     7  N    0.000804  -0.004649   0.001478  -0.000028   0.000014  -0.000029
     8  H    0.000088  -0.000051   0.000056  -0.000470   0.000007  -0.000005
     9  H    0.000081   0.000014   0.000105   0.000057  -0.000010   0.000007
    10  H   -0.000006  -0.000005  -0.000003   0.001136  -0.000176   0.000088
    11  H   -0.000049  -0.000117   0.000011  -0.000047   0.000005  -0.000004
    12  C    0.001474  -0.001097   0.005313  -0.000046   0.000002  -0.000007
    13  H    0.000199  -0.000617   0.000793   0.000000   0.000000   0.000000
    14  H   -0.000617   0.006634  -0.001648  -0.000007   0.000000   0.000000
    15  H    0.000793  -0.001648   0.011755  -0.000001   0.000000   0.000000
    16  C    0.000000  -0.000007  -0.000001   0.035672  -0.003342   0.000398
    17  H    0.000000   0.000000   0.000000  -0.003342  -0.003579   0.000560
    18  H    0.000000   0.000000   0.000000   0.000398   0.000560  -0.002999
    19  H    0.000002   0.000000   0.000001  -0.000577   0.000823  -0.000725
    20  Cu  -0.000047   0.000209   0.000101  -0.000017   0.000094  -0.000080
              19         20
     1  C   -0.001497  -0.008027
     2  O    0.000365  -0.009228
     3  N    0.001815   0.003917
     4  C   -0.000593  -0.008950
     5  C    0.000892   0.009422
     6  O   -0.000010  -0.006996
     7  N    0.000069  -0.000942
     8  H    0.000100   0.001463
     9  H    0.000096  -0.000620
    10  H   -0.000345   0.000169
    11  H    0.000004   0.000029
    12  C    0.000029  -0.000139
    13  H    0.000002  -0.000047
    14  H    0.000000   0.000209
    15  H    0.000001   0.000101
    16  C   -0.000577  -0.000017
    17  H    0.000823   0.000094
    18  H   -0.000725  -0.000080
    19  H    0.004435  -0.000044
    20  Cu  -0.000044   0.127397
 Mulliken charges and spin densities:
               1          2
     1  C    0.835258  -0.089314
     2  O   -0.541281   0.373423
     3  N   -0.730879   0.214272
     4  C    0.349473   0.009606
     5  C    1.161331  -0.033368
     6  O   -0.610877   0.275892
     7  N   -0.766679   0.098821
     8  H    0.049534   0.005010
     9  H   -0.005610   0.014626
    10  H    0.332795  -0.012092
    11  H    0.335850  -0.005005
    12  C    0.475406  -0.002451
    13  H    0.010010   0.000132
    14  H    0.039614   0.006597
    15  H    0.038130   0.010054
    16  C    0.025339   0.026001
    17  H    0.088720  -0.002405
    18  H    0.060461  -0.002348
    19  H   -0.004704   0.004839
    20  Cu   0.858110   0.107709
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.835258  -0.089314
     2  O   -0.541281   0.373423
     3  N   -0.398085   0.202180
     4  C    0.393397   0.029242
     5  C    1.161331  -0.033368
     6  O   -0.610877   0.275892
     7  N   -0.430829   0.093816
    12  C    0.563160   0.014332
    16  C    0.169816   0.026087
    20  Cu   0.858110   0.107709
 Electronic spatial extent (au):  <R**2>=           2254.2880
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.5741    Y=             -2.7651    Z=             -1.4442  Tot=              3.4942
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -5.8101   YY=            -19.5508   ZZ=            -55.9549
   XY=             -1.0829   XZ=              6.7470   YZ=              1.0985
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.2952   YY=              7.5545   ZZ=            -28.8497
   XY=             -1.0829   XZ=              6.7470   YZ=              1.0985
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -34.3413  YYY=             67.4851  ZZZ=             -4.1078  XYY=              5.2080
  XXY=            -44.1434  XXZ=             15.7467  XZZ=              0.6173  YZZ=             15.9299
  YYZ=             -6.3029  XYZ=            -10.6434
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -913.1379 YYYY=           -427.6211 ZZZZ=           -148.0378 XXXY=             10.5573
 XXXZ=             30.9458 YYYX=              1.3922 YYYZ=             -2.3198 ZZZX=              1.4839
 ZZZY=             -0.0960 XXYY=           -291.8976 XXZZ=           -275.9814 YYZZ=           -116.2024
 XXYZ=             -3.8537 YYXZ=             32.8517 ZZXY=              8.2699
 N-N= 7.590628642897D+02 E-N=-6.477040388721D+03  KE= 2.092350336970D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.01667     -18.74104      -6.68727      -6.25134
     2  O(17)              0.01287      -7.80288      -2.78426      -2.60276
     3  N(14)              0.02666       8.61252       3.07316       2.87283
     4  C(13)             -0.00811      -9.11803      -3.25354      -3.04145
     5  C(13)              0.00087       0.97606       0.34828       0.32558
     6  O(17)              0.00662      -4.01439      -1.43244      -1.33906
     7  N(14)              0.03008       9.71969       3.46823       3.24214
     8  H(1)               0.00239      10.66649       3.80607       3.55796
     9  H(1)               0.00644      28.79702      10.27549       9.60565
    10  H(1)              -0.00258     -11.55070      -4.12158      -3.85290
    11  H(1)              -0.00106      -4.76019      -1.69855      -1.58783
    12  C(13)             -0.00312      -3.50489      -1.25063      -1.16910
    13  H(1)              -0.00004      -0.19273      -0.06877      -0.06429
    14  H(1)               0.00259      11.57221       4.12925       3.86007
    15  H(1)               0.00514      22.97656       8.19861       7.66415
    16  C(13)              0.00491       5.52243       1.97054       1.84208
    17  H(1)              -0.00164      -7.31491      -2.61014      -2.43999
    18  H(1)              -0.00124      -5.52933      -1.97300      -1.84439
    19  H(1)               0.00248      11.07384       3.95142       3.69384
    20  Cu(63)            -0.23239    -275.64291     -98.35624     -91.94458
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009811      0.048590     -0.058400
     2   Atom        1.368507     -0.763244     -0.605263
     3   Atom       -0.217795     -0.024988      0.242782
     4   Atom       -0.017002     -0.030597      0.047599
     5   Atom        0.031361     -0.021266     -0.010095
     6   Atom        0.423724     -0.473529      0.049805
     7   Atom       -0.050654     -0.044626      0.095279
     8   Atom       -0.003222      0.003332     -0.000109
     9   Atom       -0.000949      0.005042     -0.004093
    10   Atom       -0.019477      0.020046     -0.000569
    11   Atom       -0.007125      0.005357      0.001768
    12   Atom        0.002482      0.002695     -0.005177
    13   Atom        0.003481     -0.000873     -0.002609
    14   Atom        0.003383     -0.003108     -0.000275
    15   Atom        0.001865      0.001530     -0.003396
    16   Atom        0.016413     -0.001620     -0.014793
    17   Atom        0.003864     -0.001652     -0.002212
    18   Atom        0.001238     -0.002572      0.001334
    19   Atom        0.001137      0.001544     -0.002681
    20   Atom        0.195030      0.342448     -0.537477
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.005915      0.036840     -0.038538
     2   Atom       -0.185554     -0.614817      0.046467
     3   Atom       -0.067083     -0.106883      0.318331
     4   Atom       -0.009712     -0.032923      0.029372
     5   Atom       -0.011036     -0.015948      0.056437
     6   Atom        0.317625     -0.788037     -0.240745
     7   Atom       -0.063428      0.120741     -0.125493
     8   Atom        0.002800      0.002724     -0.000768
     9   Atom        0.006383      0.001377      0.002761
    10   Atom       -0.006520     -0.000646     -0.012917
    11   Atom        0.001574      0.004242      0.009203
    12   Atom       -0.009002      0.006577     -0.007956
    13   Atom        0.001325      0.000271      0.000055
    14   Atom        0.000925     -0.003029      0.001296
    15   Atom       -0.000583      0.000892     -0.001425
    16   Atom       -0.027318      0.022622     -0.016281
    17   Atom       -0.003511     -0.000415     -0.001555
    18   Atom       -0.000527      0.005541      0.000031
    19   Atom       -0.000259      0.001328     -0.003514
    20   Atom       -0.007858     -0.434245     -0.191563
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0852   -11.431    -4.079    -3.813 -0.3626  0.2728  0.8911
     1 C(13)  Bbb     0.0234     3.138     1.120     1.047  0.9221  0.2434  0.3007
              Bcc     0.0618     8.293     2.959     2.766 -0.1349  0.9308 -0.3398
 
              Baa    -0.7865    56.908    20.306    18.982  0.2607  0.6435  0.7197
     2 O(17)  Bbb    -0.7736    55.979    19.975    18.673 -0.1172  0.7610 -0.6380
              Bcc     1.5601  -112.887   -40.281   -37.655  0.9583 -0.0820 -0.2738
 
              Baa    -0.2424    -9.350    -3.336    -3.119  0.8669 -0.3073  0.3926
     3 N(14)  Bbb    -0.2347    -9.053    -3.230    -3.020  0.4655  0.7810 -0.4164
              Bcc     0.4771    18.402     6.566     6.138 -0.1786  0.5437  0.8200
 
              Baa    -0.0405    -5.438    -1.941    -1.814 -0.1045  0.9311 -0.3494
     4 C(13)  Bbb    -0.0303    -4.063    -1.450    -1.355  0.9255  0.2197  0.3084
              Bcc     0.0708     9.502     3.390     3.169 -0.3639  0.2911  0.8848
 
              Baa    -0.0725    -9.723    -3.469    -3.243 -0.0251  0.7380 -0.6743
     5 C(13)  Bbb     0.0164     2.203     0.786     0.735  0.7879  0.4298  0.4410
              Bcc     0.0560     7.520     2.683     2.509  0.6153 -0.5202 -0.5923
 
              Baa    -0.5803    41.991    14.983    14.007 -0.5844  0.6533 -0.4813
     6 O(17)  Bbb    -0.5645    40.846    14.575    13.625  0.2777  0.7184  0.6378
              Bcc     1.1448   -82.836   -29.558   -27.631  0.7624  0.2391 -0.6013
 
              Baa    -0.1231    -4.746    -1.694    -1.583 -0.5683  0.5373  0.6231
     7 N(14)  Bbb    -0.1111    -4.286    -1.529    -1.430  0.7005  0.7132  0.0239
              Bcc     0.2342     9.032     3.223     3.013  0.4316 -0.4501  0.7818
 
              Baa    -0.0057    -3.033    -1.082    -1.012  0.8403 -0.2994 -0.4519
     8 H(1)   Bbb     0.0013     0.697     0.249     0.232  0.4012 -0.2171  0.8899
              Bcc     0.0044     2.336     0.834     0.779  0.3646  0.9291  0.0623
 
              Baa    -0.0052    -2.785    -0.994    -0.929  0.6298 -0.5415  0.5568
     9 H(1)   Bbb    -0.0046    -2.431    -0.868    -0.811 -0.5773  0.1532  0.8020
              Bcc     0.0098     5.216     1.861     1.740  0.5196  0.8266  0.2161
 
              Baa    -0.0210   -11.183    -3.990    -3.730  0.9659  0.2039  0.1597
    10 H(1)   Bbb    -0.0060    -3.192    -1.139    -1.065 -0.2293  0.3860  0.8936
              Bcc     0.0269    14.375     5.130     4.795 -0.1205  0.8997 -0.4196
 
              Baa    -0.0093    -4.960    -1.770    -1.655  0.8285  0.2313 -0.5100
    11 H(1)   Bbb    -0.0044    -2.341    -0.835    -0.781 -0.5278  0.6267 -0.5733
              Bcc     0.0137     7.301     2.605     2.435  0.1870  0.7441  0.6413
 
              Baa    -0.0102    -1.374    -0.490    -0.458 -0.1424  0.4448  0.8842
    12 C(13)  Bbb    -0.0062    -0.838    -0.299    -0.279  0.7695  0.6116 -0.1837
              Bcc     0.0165     2.212     0.789     0.738 -0.6225  0.6543 -0.4294
 
              Baa    -0.0026    -1.398    -0.499    -0.466 -0.0449  0.0029  0.9990
    13 H(1)   Bbb    -0.0012    -0.664    -0.237    -0.221 -0.2692  0.9630 -0.0149
              Bcc     0.0039     2.062     0.736     0.688  0.9620  0.2695  0.0425
 
              Baa    -0.0042    -2.256    -0.805    -0.753 -0.2962  0.8170 -0.4947
    14 H(1)   Bbb    -0.0009    -0.463    -0.165    -0.155  0.3874  0.5762  0.7196
              Bcc     0.0051     2.719     0.970     0.907  0.8730  0.0215 -0.4872
 
              Baa    -0.0039    -2.064    -0.736    -0.688 -0.1252  0.2406  0.9625
    15 H(1)   Bbb     0.0011     0.611     0.218     0.204  0.6914  0.7170 -0.0893
              Bcc     0.0027     1.453     0.518     0.485  0.7116 -0.6543  0.2561
 
              Baa    -0.0271    -3.634    -1.297    -1.212 -0.3325  0.2284  0.9150
    16 C(13)  Bbb    -0.0214    -2.868    -1.023    -0.957  0.5824  0.8128  0.0087
              Bcc     0.0484     6.501     2.320     2.169  0.7418 -0.5359  0.4033
 
              Baa    -0.0045    -2.385    -0.851    -0.796  0.3418  0.7434  0.5749
    17 H(1)   Bbb    -0.0011    -0.594    -0.212    -0.198 -0.2851 -0.5009  0.8172
              Bcc     0.0056     2.979     1.063     0.994  0.8955 -0.4433  0.0407
 
              Baa    -0.0043    -2.318    -0.827    -0.773  0.6977  0.2193 -0.6820
    18 H(1)   Bbb    -0.0025    -1.332    -0.475    -0.444 -0.1301  0.9750  0.1804
              Bcc     0.0068     3.650     1.302     1.217  0.7045 -0.0371  0.7088
 
              Baa    -0.0048    -2.587    -0.923    -0.863 -0.1719  0.4692  0.8662
    19 H(1)   Bbb     0.0010     0.542     0.193     0.181  0.9306  0.3659 -0.0135
              Bcc     0.0038     2.045     0.730     0.682 -0.3233  0.8037 -0.4996
 
              Baa    -0.7676  -108.685   -38.782   -36.253  0.4071  0.1581  0.8996
    20 Cu(63) Bbb     0.3100    43.884    15.659    14.638 -0.6352  0.7568  0.1544
              Bcc     0.4577    64.801    23.123    21.615  0.6564  0.6343 -0.4085
 

 ---------------------------------------------------------------------------------

 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 5h8x                                                            

 Storage needed:   1126470 in NPA,   1500493 in NBO ( 805304168 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy
 --------------------------------------------
     1    C    1  S      Cor( 1S)     1.99937
     2    C    1  S      Val( 2S)     0.82781
     3    C    1  S      Ryd( 3S)     0.00365
     4    C    1  S      Ryd( 4S)     0.00007
     5    C    1  S      Ryd( 5S)     0.00003
     6    C    1  px     Val( 2p)     0.91422
     7    C    1  px     Ryd( 3p)     0.00429
     8    C    1  px     Ryd( 4p)     0.00011
     9    C    1  px     Ryd( 5p)     0.00008
    10    C    1  py     Val( 2p)     0.75470
    11    C    1  py     Ryd( 3p)     0.01104
    12    C    1  py     Ryd( 4p)     0.00020
    13    C    1  py     Ryd( 5p)     0.00009
    14    C    1  pz     Val( 2p)     0.75152
    15    C    1  pz     Ryd( 3p)     0.00308
    16    C    1  pz     Ryd( 5p)     0.00007
    17    C    1  pz     Ryd( 4p)     0.00015
    18    C    1  dxy    Ryd( 3d)     0.00311
    19    C    1  dxy    Ryd( 4d)     0.00035
    20    C    1  dxy    Ryd( 5d)     0.00001
    21    C    1  dxz    Ryd( 3d)     0.00079
    22    C    1  dxz    Ryd( 4d)     0.00058
    23    C    1  dxz    Ryd( 5d)     0.00002
    24    C    1  dyz    Ryd( 3d)     0.00165
    25    C    1  dyz    Ryd( 4d)     0.00055
    26    C    1  dyz    Ryd( 5d)     0.00001
    27    C    1  dx2y2  Ryd( 3d)     0.00157
    28    C    1  dx2y2  Ryd( 4d)     0.00055
    29    C    1  dx2y2  Ryd( 5d)     0.00002
    30    C    1  dz2    Ryd( 3d)     0.00129
    31    C    1  dz2    Ryd( 4d)     0.00037
    32    C    1  dz2    Ryd( 5d)     0.00001
    33    C    1  f(0)   Ryd( 4f)     0.00006
    34    C    1  f(C1)  Ryd( 4f)     0.00003
    35    C    1  f(S1)  Ryd( 4f)     0.00010
    36    C    1  f(C2)  Ryd( 4f)     0.00006
    37    C    1  f(S2)  Ryd( 4f)     0.00008
    38    C    1  f(C3)  Ryd( 4f)     0.00004
    39    C    1  f(S3)  Ryd( 4f)     0.00005

    40    O    2  S      Cor( 1S)     1.99976
    41    O    2  S      Val( 2S)     1.72489
    42    O    2  S      Ryd( 3S)     0.00044
    43    O    2  S      Ryd( 4S)     0.00012
    44    O    2  S      Ryd( 5S)     0.00000
    45    O    2  px     Val( 2p)     1.57090
    46    O    2  px     Ryd( 3p)     0.00492
    47    O    2  px     Ryd( 4p)     0.00015
    48    O    2  px     Ryd( 5p)     0.00001
    49    O    2  py     Val( 2p)     1.57247
    50    O    2  py     Ryd( 3p)     0.00083
    51    O    2  py     Ryd( 4p)     0.00010
    52    O    2  py     Ryd( 5p)     0.00006
    53    O    2  pz     Val( 2p)     1.61083
    54    O    2  pz     Ryd( 3p)     0.00130
    55    O    2  pz     Ryd( 4p)     0.00010
    56    O    2  pz     Ryd( 5p)     0.00002
    57    O    2  dxy    Ryd( 3d)     0.00356
    58    O    2  dxy    Ryd( 4d)     0.00016
    59    O    2  dxy    Ryd( 5d)     0.00000
    60    O    2  dxz    Ryd( 3d)     0.00179
    61    O    2  dxz    Ryd( 4d)     0.00013
    62    O    2  dxz    Ryd( 5d)     0.00000
    63    O    2  dyz    Ryd( 3d)     0.00567
    64    O    2  dyz    Ryd( 4d)     0.00012
    65    O    2  dyz    Ryd( 5d)     0.00000
    66    O    2  dx2y2  Ryd( 3d)     0.00484
    67    O    2  dx2y2  Ryd( 4d)     0.00017
    68    O    2  dx2y2  Ryd( 5d)     0.00000
    69    O    2  dz2    Ryd( 3d)     0.00356
    70    O    2  dz2    Ryd( 4d)     0.00015
    71    O    2  dz2    Ryd( 5d)     0.00000
    72    O    2  f(0)   Ryd( 4f)     0.00006
    73    O    2  f(C1)  Ryd( 4f)     0.00001
    74    O    2  f(S1)  Ryd( 4f)     0.00016
    75    O    2  f(C2)  Ryd( 4f)     0.00015
    76    O    2  f(S2)  Ryd( 4f)     0.00005
    77    O    2  f(C3)  Ryd( 4f)     0.00009
    78    O    2  f(S3)  Ryd( 4f)     0.00014

    79    N    3  S      Cor( 1S)     1.99929
    80    N    3  S      Val( 2S)     1.28552
    81    N    3  S      Ryd( 3S)     0.00078
    82    N    3  S      Ryd( 4S)     0.00003
    83    N    3  S      Ryd( 5S)     0.00000
    84    N    3  px     Val( 2p)     1.32256
    85    N    3  px     Ryd( 3p)     0.00164
    86    N    3  px     Ryd( 4p)     0.00010
    87    N    3  px     Ryd( 5p)     0.00006
    88    N    3  py     Val( 2p)     1.39089
    89    N    3  py     Ryd( 3p)     0.00238
    90    N    3  py     Ryd( 4p)     0.00005
    91    N    3  py     Ryd( 5p)     0.00002
    92    N    3  pz     Val( 2p)     1.47364
    93    N    3  pz     Ryd( 3p)     0.00212
    94    N    3  pz     Ryd( 4p)     0.00015
    95    N    3  pz     Ryd( 5p)     0.00001
    96    N    3  dxy    Ryd( 3d)     0.00187
    97    N    3  dxy    Ryd( 4d)     0.00009
    98    N    3  dxy    Ryd( 5d)     0.00001
    99    N    3  dxz    Ryd( 3d)     0.00123
   100    N    3  dxz    Ryd( 4d)     0.00012
   101    N    3  dxz    Ryd( 5d)     0.00001
   102    N    3  dyz    Ryd( 3d)     0.00133
   103    N    3  dyz    Ryd( 4d)     0.00009
   104    N    3  dyz    Ryd( 5d)     0.00000
   105    N    3  dx2y2  Ryd( 3d)     0.00119
   106    N    3  dx2y2  Ryd( 4d)     0.00026
   107    N    3  dx2y2  Ryd( 5d)     0.00001
   108    N    3  dz2    Ryd( 3d)     0.00099
   109    N    3  dz2    Ryd( 4d)     0.00008
   110    N    3  dz2    Ryd( 5d)     0.00001
   111    N    3  f(0)   Ryd( 4f)     0.00015
   112    N    3  f(C1)  Ryd( 4f)     0.00013
   113    N    3  f(S1)  Ryd( 4f)     0.00013
   114    N    3  f(C2)  Ryd( 4f)     0.00011
   115    N    3  f(S2)  Ryd( 4f)     0.00014
   116    N    3  f(C3)  Ryd( 4f)     0.00008
   117    N    3  f(S3)  Ryd( 4f)     0.00010

   118    C    4  S      Cor( 1S)     1.99911
   119    C    4  S      Val( 2S)     1.04501
   120    C    4  S      Ryd( 3S)     0.00241
   121    C    4  S      Ryd( 4S)     0.00002
   122    C    4  S      Ryd( 5S)     0.00001
   123    C    4  px     Val( 2p)     0.92345
   124    C    4  px     Ryd( 3p)     0.00413
   125    C    4  px     Ryd( 4p)     0.00021
   126    C    4  px     Ryd( 5p)     0.00009
   127    C    4  py     Val( 2p)     1.22493
   128    C    4  py     Ryd( 3p)     0.00597
   129    C    4  py     Ryd( 4p)     0.00009
   130    C    4  py     Ryd( 5p)     0.00006
   131    C    4  pz     Val( 2p)     1.06428
   132    C    4  pz     Ryd( 3p)     0.00142
   133    C    4  pz     Ryd( 4p)     0.00017
   134    C    4  pz     Ryd( 5p)     0.00010
   135    C    4  dxy    Ryd( 3d)     0.00120
   136    C    4  dxy    Ryd( 4d)     0.00036
   137    C    4  dxy    Ryd( 5d)     0.00002
   138    C    4  dxz    Ryd( 3d)     0.00199
   139    C    4  dxz    Ryd( 4d)     0.00050
   140    C    4  dxz    Ryd( 5d)     0.00001
   141    C    4  dyz    Ryd( 3d)     0.00138
   142    C    4  dyz    Ryd( 4d)     0.00023
   143    C    4  dyz    Ryd( 5d)     0.00001
   144    C    4  dx2y2  Ryd( 3d)     0.00135
   145    C    4  dx2y2  Ryd( 4d)     0.00039
   146    C    4  dx2y2  Ryd( 5d)     0.00003
   147    C    4  dz2    Ryd( 3d)     0.00050
   148    C    4  dz2    Ryd( 4d)     0.00023
   149    C    4  dz2    Ryd( 5d)     0.00002
   150    C    4  f(0)   Ryd( 4f)     0.00001
   151    C    4  f(C1)  Ryd( 4f)     0.00003
   152    C    4  f(S1)  Ryd( 4f)     0.00003
   153    C    4  f(C2)  Ryd( 4f)     0.00010
   154    C    4  f(S2)  Ryd( 4f)     0.00007
   155    C    4  f(C3)  Ryd( 4f)     0.00003
   156    C    4  f(S3)  Ryd( 4f)     0.00003

   157    C    5  S      Cor( 1S)     1.99926
   158    C    5  S      Val( 2S)     0.80796
   159    C    5  S      Ryd( 3S)     0.00378
   160    C    5  S      Ryd( 4S)     0.00005
   161    C    5  S      Ryd( 5S)     0.00002
   162    C    5  px     Val( 2p)     0.89838
   163    C    5  px     Ryd( 3p)     0.00584
   164    C    5  px     Ryd( 5p)     0.00011
   165    C    5  px     Ryd( 4p)     0.00014
   166    C    5  py     Val( 2p)     0.79715
   167    C    5  py     Ryd( 3p)     0.00748
   168    C    5  py     Ryd( 4p)     0.00020
   169    C    5  py     Ryd( 5p)     0.00018
   170    C    5  pz     Val( 2p)     0.79686
   171    C    5  pz     Ryd( 3p)     0.00656
   172    C    5  pz     Ryd( 4p)     0.00026
   173    C    5  pz     Ryd( 5p)     0.00009
   174    C    5  dxy    Ryd( 3d)     0.00161
   175    C    5  dxy    Ryd( 4d)     0.00058
   176    C    5  dxy    Ryd( 5d)     0.00002
   177    C    5  dxz    Ryd( 3d)     0.00247
   178    C    5  dxz    Ryd( 4d)     0.00053
   179    C    5  dxz    Ryd( 5d)     0.00002
   180    C    5  dyz    Ryd( 4d)     0.00061
   181    C    5  dyz    Ryd( 3d)     0.00072
   182    C    5  dyz    Ryd( 5d)     0.00001
   183    C    5  dx2y2  Ryd( 3d)     0.00120
   184    C    5  dx2y2  Ryd( 4d)     0.00057
   185    C    5  dx2y2  Ryd( 5d)     0.00001
   186    C    5  dz2    Ryd( 3d)     0.00163
   187    C    5  dz2    Ryd( 4d)     0.00034
   188    C    5  dz2    Ryd( 5d)     0.00001
   189    C    5  f(0)   Ryd( 4f)     0.00006
   190    C    5  f(C1)  Ryd( 4f)     0.00002
   191    C    5  f(S1)  Ryd( 4f)     0.00012
   192    C    5  f(C2)  Ryd( 4f)     0.00009
   193    C    5  f(S2)  Ryd( 4f)     0.00010
   194    C    5  f(C3)  Ryd( 4f)     0.00004
   195    C    5  f(S3)  Ryd( 4f)     0.00003

   196    O    6  S      Cor( 1S)     1.99978
   197    O    6  S      Val( 2S)     1.73217
   198    O    6  S      Ryd( 3S)     0.00056
   199    O    6  S      Ryd( 4S)     0.00010
   200    O    6  S      Ryd( 5S)     0.00000
   201    O    6  px     Val( 2p)     1.73193
   202    O    6  px     Ryd( 3p)     0.00302
   203    O    6  px     Ryd( 4p)     0.00015
   204    O    6  px     Ryd( 5p)     0.00001
   205    O    6  py     Val( 2p)     1.57906
   206    O    6  py     Ryd( 3p)     0.00173
   207    O    6  py     Ryd( 4p)     0.00008
   208    O    6  py     Ryd( 5p)     0.00004
   209    O    6  pz     Val( 2p)     1.51996
   210    O    6  pz     Ryd( 3p)     0.00306
   211    O    6  pz     Ryd( 4p)     0.00025
   212    O    6  pz     Ryd( 5p)     0.00004
   213    O    6  dxy    Ryd( 3d)     0.00184
   214    O    6  dxy    Ryd( 4d)     0.00019
   215    O    6  dxy    Ryd( 5d)     0.00000
   216    O    6  dxz    Ryd( 3d)     0.00561
   217    O    6  dxz    Ryd( 4d)     0.00017
   218    O    6  dxz    Ryd( 5d)     0.00000
   219    O    6  dyz    Ryd( 3d)     0.00691
   220    O    6  dyz    Ryd( 4d)     0.00029
   221    O    6  dyz    Ryd( 5d)     0.00000
   222    O    6  dx2y2  Ryd( 3d)     0.00149
   223    O    6  dx2y2  Ryd( 4d)     0.00014
   224    O    6  dx2y2  Ryd( 5d)     0.00000
   225    O    6  dz2    Ryd( 3d)     0.00598
   226    O    6  dz2    Ryd( 4d)     0.00005
   227    O    6  dz2    Ryd( 5d)     0.00000
   228    O    6  f(0)   Ryd( 4f)     0.00006
   229    O    6  f(C1)  Ryd( 4f)     0.00003
   230    O    6  f(S1)  Ryd( 4f)     0.00014
   231    O    6  f(C2)  Ryd( 4f)     0.00012
   232    O    6  f(S2)  Ryd( 4f)     0.00009
   233    O    6  f(C3)  Ryd( 4f)     0.00008
   234    O    6  f(S3)  Ryd( 4f)     0.00009

   235    N    7  S      Cor( 1S)     1.99928
   236    N    7  S      Val( 2S)     1.28445
   237    N    7  S      Ryd( 3S)     0.00093
   238    N    7  S      Ryd( 4S)     0.00003
   239    N    7  S      Ryd( 5S)     0.00000
   240    N    7  px     Val( 2p)     1.28390
   241    N    7  px     Ryd( 3p)     0.00107
   242    N    7  px     Ryd( 4p)     0.00008
   243    N    7  px     Ryd( 5p)     0.00008
   244    N    7  py     Val( 2p)     1.45353
   245    N    7  py     Ryd( 3p)     0.00205
   246    N    7  py     Ryd( 4p)     0.00011
   247    N    7  py     Ryd( 5p)     0.00002
   248    N    7  pz     Val( 2p)     1.44896
   249    N    7  pz     Ryd( 3p)     0.00257
   250    N    7  pz     Ryd( 4p)     0.00009
   251    N    7  pz     Ryd( 5p)     0.00001
   252    N    7  dxy    Ryd( 3d)     0.00194
   253    N    7  dxy    Ryd( 4d)     0.00012
   254    N    7  dxy    Ryd( 5d)     0.00001
   255    N    7  dxz    Ryd( 3d)     0.00133
   256    N    7  dxz    Ryd( 4d)     0.00015
   257    N    7  dxz    Ryd( 5d)     0.00001
   258    N    7  dyz    Ryd( 3d)     0.00195
   259    N    7  dyz    Ryd( 4d)     0.00010
   260    N    7  dyz    Ryd( 5d)     0.00001
   261    N    7  dx2y2  Ryd( 3d)     0.00141
   262    N    7  dx2y2  Ryd( 4d)     0.00011
   263    N    7  dx2y2  Ryd( 5d)     0.00001
   264    N    7  dz2    Ryd( 3d)     0.00123
   265    N    7  dz2    Ryd( 4d)     0.00004
   266    N    7  dz2    Ryd( 5d)     0.00000
   267    N    7  f(0)   Ryd( 4f)     0.00009
   268    N    7  f(C1)  Ryd( 4f)     0.00006
   269    N    7  f(S1)  Ryd( 4f)     0.00016
   270    N    7  f(C2)  Ryd( 4f)     0.00018
   271    N    7  f(S2)  Ryd( 4f)     0.00011
   272    N    7  f(C3)  Ryd( 4f)     0.00007
   273    N    7  f(S3)  Ryd( 4f)     0.00011

   274    H    8  S      Val( 1S)     0.73290
   275    H    8  S      Ryd( 2S)     0.00066
   276    H    8  S      Ryd( 3S)     0.00006
   277    H    8  S      Ryd( 4S)     0.00004
   278    H    8  px     Ryd( 2p)     0.00033
   279    H    8  px     Ryd( 3p)     0.00015
   280    H    8  px     Ryd( 4p)     0.00001
   281    H    8  py     Ryd( 2p)     0.00052
   282    H    8  py     Ryd( 3p)     0.00010
   283    H    8  py     Ryd( 4p)     0.00001
   284    H    8  pz     Ryd( 2p)     0.00047
   285    H    8  pz     Ryd( 3p)     0.00020
   286    H    8  pz     Ryd( 4p)     0.00001
   287    H    8  dxy    Ryd( 3d)     0.00003
   288    H    8  dxz    Ryd( 3d)     0.00001
   289    H    8  dyz    Ryd( 3d)     0.00001
   290    H    8  dx2y2  Ryd( 3d)     0.00002
   291    H    8  dz2    Ryd( 3d)     0.00002

   292    H    9  S      Val( 1S)     0.72586
   293    H    9  S      Ryd( 2S)     0.00040
   294    H    9  S      Ryd( 3S)     0.00003
   295    H    9  S      Ryd( 4S)     0.00003
   296    H    9  px     Ryd( 2p)     0.00036
   297    H    9  px     Ryd( 3p)     0.00007
   298    H    9  px     Ryd( 4p)     0.00001
   299    H    9  py     Ryd( 2p)     0.00032
   300    H    9  py     Ryd( 3p)     0.00016
   301    H    9  py     Ryd( 4p)     0.00001
   302    H    9  pz     Ryd( 2p)     0.00025
   303    H    9  pz     Ryd( 3p)     0.00012
   304    H    9  pz     Ryd( 4p)     0.00001
   305    H    9  dxy    Ryd( 3d)     0.00001
   306    H    9  dxz    Ryd( 3d)     0.00001
   307    H    9  dyz    Ryd( 3d)     0.00002
   308    H    9  dx2y2  Ryd( 3d)     0.00002
   309    H    9  dz2    Ryd( 3d)     0.00001

   310    H   10  S      Val( 1S)     0.55182
   311    H   10  S      Ryd( 2S)     0.00042
   312    H   10  S      Ryd( 3S)     0.00006
   313    H   10  S      Ryd( 4S)     0.00001
   314    H   10  px     Ryd( 2p)     0.00066
   315    H   10  px     Ryd( 3p)     0.00015
   316    H   10  px     Ryd( 4p)     0.00001
   317    H   10  py     Ryd( 2p)     0.00105
   318    H   10  py     Ryd( 3p)     0.00014
   319    H   10  py     Ryd( 4p)     0.00002
   320    H   10  pz     Ryd( 2p)     0.00036
   321    H   10  pz     Ryd( 3p)     0.00032
   322    H   10  pz     Ryd( 4p)     0.00001
   323    H   10  dxy    Ryd( 3d)     0.00001
   324    H   10  dxz    Ryd( 3d)     0.00002
   325    H   10  dyz    Ryd( 3d)     0.00001
   326    H   10  dx2y2  Ryd( 3d)     0.00002
   327    H   10  dz2    Ryd( 3d)     0.00001

   328    H   11  S      Val( 1S)     0.56402
   329    H   11  S      Ryd( 2S)     0.00041
   330    H   11  S      Ryd( 3S)     0.00008
   331    H   11  S      Ryd( 4S)     0.00001
   332    H   11  px     Ryd( 2p)     0.00075
   333    H   11  px     Ryd( 3p)     0.00008
   334    H   11  px     Ryd( 4p)     0.00001
   335    H   11  py     Ryd( 2p)     0.00057
   336    H   11  py     Ryd( 3p)     0.00022
   337    H   11  py     Ryd( 4p)     0.00001
   338    H   11  pz     Ryd( 2p)     0.00072
   339    H   11  pz     Ryd( 3p)     0.00024
   340    H   11  pz     Ryd( 4p)     0.00001
   341    H   11  dxy    Ryd( 3d)     0.00001
   342    H   11  dxz    Ryd( 3d)     0.00001
   343    H   11  dyz    Ryd( 3d)     0.00001
   344    H   11  dx2y2  Ryd( 3d)     0.00001
   345    H   11  dz2    Ryd( 3d)     0.00001

   346    C   12  S      Cor( 1S)     1.99927
   347    C   12  S      Val( 2S)     1.10794
   348    C   12  S      Ryd( 3S)     0.00172
   349    C   12  S      Ryd( 4S)     0.00002
   350    C   12  S      Ryd( 5S)     0.00000
   351    C   12  px     Val( 2p)     0.92883
   352    C   12  px     Ryd( 3p)     0.00320
   353    C   12  px     Ryd( 5p)     0.00005
   354    C   12  px     Ryd( 4p)     0.00007
   355    C   12  py     Val( 2p)     1.15417
   356    C   12  py     Ryd( 3p)     0.00254
   357    C   12  py     Ryd( 4p)     0.00006
   358    C   12  py     Ryd( 5p)     0.00002
   359    C   12  pz     Val( 2p)     1.18785
   360    C   12  pz     Ryd( 3p)     0.00180
   361    C   12  pz     Ryd( 4p)     0.00007
   362    C   12  pz     Ryd( 5p)     0.00002
   363    C   12  dxy    Ryd( 3d)     0.00142
   364    C   12  dxy    Ryd( 4d)     0.00010
   365    C   12  dxy    Ryd( 5d)     0.00001
   366    C   12  dxz    Ryd( 3d)     0.00079
   367    C   12  dxz    Ryd( 4d)     0.00007
   368    C   12  dxz    Ryd( 5d)     0.00001
   369    C   12  dyz    Ryd( 3d)     0.00132
   370    C   12  dyz    Ryd( 4d)     0.00009
   371    C   12  dyz    Ryd( 5d)     0.00001
   372    C   12  dx2y2  Ryd( 3d)     0.00118
   373    C   12  dx2y2  Ryd( 4d)     0.00006
   374    C   12  dx2y2  Ryd( 5d)     0.00002
   375    C   12  dz2    Ryd( 3d)     0.00205
   376    C   12  dz2    Ryd( 4d)     0.00004
   377    C   12  dz2    Ryd( 5d)     0.00001
   378    C   12  f(0)   Ryd( 4f)     0.00012
   379    C   12  f(C1)  Ryd( 4f)     0.00003
   380    C   12  f(S1)  Ryd( 4f)     0.00001
   381    C   12  f(C2)  Ryd( 4f)     0.00003
   382    C   12  f(S2)  Ryd( 4f)     0.00001
   383    C   12  f(C3)  Ryd( 4f)     0.00003
   384    C   12  f(S3)  Ryd( 4f)     0.00008

   385    H   13  S      Val( 1S)     0.74703
   386    H   13  S      Ryd( 2S)     0.00022
   387    H   13  S      Ryd( 3S)     0.00007
   388    H   13  S      Ryd( 4S)     0.00002
   389    H   13  px     Ryd( 2p)     0.00029
   390    H   13  px     Ryd( 3p)     0.00008
   391    H   13  px     Ryd( 4p)     0.00000
   392    H   13  py     Ryd( 2p)     0.00038
   393    H   13  py     Ryd( 3p)     0.00009
   394    H   13  py     Ryd( 4p)     0.00000
   395    H   13  pz     Ryd( 2p)     0.00019
   396    H   13  pz     Ryd( 3p)     0.00008
   397    H   13  pz     Ryd( 4p)     0.00000
   398    H   13  dxy    Ryd( 3d)     0.00001
   399    H   13  dxz    Ryd( 3d)     0.00000
   400    H   13  dyz    Ryd( 3d)     0.00000
   401    H   13  dx2y2  Ryd( 3d)     0.00001
   402    H   13  dz2    Ryd( 3d)     0.00001

   403    H   14  S      Val( 1S)     0.74821
   404    H   14  S      Ryd( 2S)     0.00032
   405    H   14  S      Ryd( 3S)     0.00007
   406    H   14  S      Ryd( 4S)     0.00003
   407    H   14  px     Ryd( 2p)     0.00018
   408    H   14  px     Ryd( 3p)     0.00009
   409    H   14  px     Ryd( 4p)     0.00001
   410    H   14  py     Ryd( 3p)     0.00007
   411    H   14  py     Ryd( 2p)     0.00008
   412    H   14  py     Ryd( 4p)     0.00000
   413    H   14  pz     Ryd( 2p)     0.00053
   414    H   14  pz     Ryd( 3p)     0.00011
   415    H   14  pz     Ryd( 4p)     0.00000
   416    H   14  dxy    Ryd( 3d)     0.00001
   417    H   14  dxz    Ryd( 3d)     0.00001
   418    H   14  dyz    Ryd( 3d)     0.00001
   419    H   14  dx2y2  Ryd( 3d)     0.00001
   420    H   14  dz2    Ryd( 3d)     0.00002

   421    H   15  S      Val( 1S)     0.76138
   422    H   15  S      Ryd( 2S)     0.00032
   423    H   15  S      Ryd( 3S)     0.00007
   424    H   15  S      Ryd( 4S)     0.00002
   425    H   15  px     Ryd( 2p)     0.00016
   426    H   15  px     Ryd( 3p)     0.00008
   427    H   15  px     Ryd( 4p)     0.00000
   428    H   15  py     Ryd( 2p)     0.00053
   429    H   15  py     Ryd( 3p)     0.00011
   430    H   15  py     Ryd( 4p)     0.00000
   431    H   15  pz     Ryd( 2p)     0.00028
   432    H   15  pz     Ryd( 3p)     0.00008
   433    H   15  pz     Ryd( 4p)     0.00000
   434    H   15  dxy    Ryd( 3d)     0.00001
   435    H   15  dxz    Ryd( 3d)     0.00000
   436    H   15  dyz    Ryd( 3d)     0.00001
   437    H   15  dx2y2  Ryd( 3d)     0.00001
   438    H   15  dz2    Ryd( 3d)     0.00001

   439    C   16  S      Cor( 1S)     1.99919
   440    C   16  S      Val( 2S)     1.13337
   441    C   16  S      Ryd( 3S)     0.00051
   442    C   16  S      Ryd( 4S)     0.00001
   443    C   16  S      Ryd( 5S)     0.00000
   444    C   16  px     Val( 2p)     1.08556
   445    C   16  px     Ryd( 3p)     0.00155
   446    C   16  px     Ryd( 4p)     0.00004
   447    C   16  px     Ryd( 5p)     0.00003
   448    C   16  py     Val( 2p)     1.23136
   449    C   16  py     Ryd( 3p)     0.00197
   450    C   16  py     Ryd( 4p)     0.00004
   451    C   16  py     Ryd( 5p)     0.00001
   452    C   16  pz     Val( 2p)     1.20929
   453    C   16  pz     Ryd( 3p)     0.00090
   454    C   16  pz     Ryd( 4p)     0.00005
   455    C   16  pz     Ryd( 5p)     0.00002
   456    C   16  dxy    Ryd( 3d)     0.00089
   457    C   16  dxy    Ryd( 4d)     0.00003
   458    C   16  dxy    Ryd( 5d)     0.00003
   459    C   16  dxz    Ryd( 3d)     0.00187
   460    C   16  dxz    Ryd( 4d)     0.00012
   461    C   16  dxz    Ryd( 5d)     0.00002
   462    C   16  dyz    Ryd( 3d)     0.00201
   463    C   16  dyz    Ryd( 4d)     0.00008
   464    C   16  dyz    Ryd( 5d)     0.00001
   465    C   16  dx2y2  Ryd( 3d)     0.00205
   466    C   16  dx2y2  Ryd( 4d)     0.00013
   467    C   16  dx2y2  Ryd( 5d)     0.00002
   468    C   16  dz2    Ryd( 3d)     0.00100
   469    C   16  dz2    Ryd( 4d)     0.00003
   470    C   16  dz2    Ryd( 5d)     0.00001
   471    C   16  f(0)   Ryd( 4f)     0.00001
   472    C   16  f(C1)  Ryd( 4f)     0.00003
   473    C   16  f(S1)  Ryd( 4f)     0.00001
   474    C   16  f(C2)  Ryd( 4f)     0.00014
   475    C   16  f(S2)  Ryd( 4f)     0.00003
   476    C   16  f(C3)  Ryd( 4f)     0.00001
   477    C   16  f(S3)  Ryd( 4f)     0.00003

   478    H   17  S      Val( 1S)     0.70908
   479    H   17  S      Ryd( 2S)     0.00032
   480    H   17  S      Ryd( 3S)     0.00007
   481    H   17  S      Ryd( 4S)     0.00001
   482    H   17  px     Ryd( 2p)     0.00020
   483    H   17  px     Ryd( 3p)     0.00008
   484    H   17  px     Ryd( 4p)     0.00001
   485    H   17  py     Ryd( 3p)     0.00006
   486    H   17  py     Ryd( 2p)     0.00009
   487    H   17  py     Ryd( 4p)     0.00000
   488    H   17  pz     Ryd( 2p)     0.00035
   489    H   17  pz     Ryd( 3p)     0.00012
   490    H   17  pz     Ryd( 4p)     0.00000
   491    H   17  dxy    Ryd( 3d)     0.00001
   492    H   17  dxz    Ryd( 3d)     0.00001
   493    H   17  dyz    Ryd( 3d)     0.00001
   494    H   17  dx2y2  Ryd( 3d)     0.00001
   495    H   17  dz2    Ryd( 3d)     0.00001

   496    H   18  S      Val( 1S)     0.71991
   497    H   18  S      Ryd( 2S)     0.00034
   498    H   18  S      Ryd( 3S)     0.00006
   499    H   18  S      Ryd( 4S)     0.00002
   500    H   18  px     Ryd( 2p)     0.00017
   501    H   18  px     Ryd( 3p)     0.00006
   502    H   18  px     Ryd( 4p)     0.00000
   503    H   18  py     Ryd( 2p)     0.00034
   504    H   18  py     Ryd( 3p)     0.00012
   505    H   18  py     Ryd( 4p)     0.00000
   506    H   18  pz     Ryd( 2p)     0.00022
   507    H   18  pz     Ryd( 3p)     0.00011
   508    H   18  pz     Ryd( 4p)     0.00001
   509    H   18  dxy    Ryd( 3d)     0.00001
   510    H   18  dxz    Ryd( 3d)     0.00001
   511    H   18  dyz    Ryd( 3d)     0.00001
   512    H   18  dx2y2  Ryd( 3d)     0.00001
   513    H   18  dz2    Ryd( 3d)     0.00001

   514    H   19  S      Val( 1S)     0.74695
   515    H   19  S      Ryd( 2S)     0.00027
   516    H   19  S      Ryd( 3S)     0.00005
   517    H   19  S      Ryd( 4S)     0.00002
   518    H   19  px     Ryd( 2p)     0.00030
   519    H   19  px     Ryd( 3p)     0.00010
   520    H   19  px     Ryd( 4p)     0.00001
   521    H   19  py     Ryd( 2p)     0.00040
   522    H   19  py     Ryd( 3p)     0.00013
   523    H   19  py     Ryd( 4p)     0.00001
   524    H   19  pz     Ryd( 3p)     0.00010
   525    H   19  pz     Ryd( 2p)     0.00012
   526    H   19  pz     Ryd( 4p)     0.00001
   527    H   19  dxy    Ryd( 3d)     0.00000
   528    H   19  dxz    Ryd( 3d)     0.00000
   529    H   19  dyz    Ryd( 3d)     0.00001
   530    H   19  dx2y2  Ryd( 3d)     0.00001
   531    H   19  dz2    Ryd( 3d)     0.00001

   532   Cu   20  S      Cor( 1S)     2.00000
   533   Cu   20  S      Cor( 2S)     2.00000
   534   Cu   20  S      Cor( 3S)     1.99992
   535   Cu   20  S      Val( 4S)     0.06528
   536   Cu   20  S      Ryd( 5S)     0.00073
   537   Cu   20  S      Ryd( 6S)     0.00013
   538   Cu   20  S      Ryd( 7S)     0.00002
   539   Cu   20  S      Ryd( 8S)     0.00000
   540   Cu   20  S      Ryd(10S)     0.00000
   541   Cu   20  S      Ryd( 9S)     0.00000
   542   Cu   20  px     Cor( 2p)     2.00000
   543   Cu   20  px     Cor( 3p)     1.99992
   544   Cu   20  px     Val( 4p)     0.00701
   545   Cu   20  px     Ryd( 5p)     0.00089
   546   Cu   20  px     Ryd( 6p)     0.00002
   547   Cu   20  px     Ryd( 7p)     0.00000
   548   Cu   20  px     Ryd( 8p)     0.00000
   549   Cu   20  py     Cor( 2p)     2.00000
   550   Cu   20  py     Cor( 3p)     1.99992
   551   Cu   20  py     Val( 4p)     0.01056
   552   Cu   20  py     Ryd( 5p)     0.00121
   553   Cu   20  py     Ryd( 6p)     0.00002
   554   Cu   20  py     Ryd( 7p)     0.00000
   555   Cu   20  py     Ryd( 8p)     0.00000
   556   Cu   20  pz     Cor( 2p)     2.00000
   557   Cu   20  pz     Cor( 3p)     1.99996
   558   Cu   20  pz     Val( 4p)     0.00260
   559   Cu   20  pz     Ryd( 5p)     0.00052
   560   Cu   20  pz     Ryd( 6p)     0.00003
   561   Cu   20  pz     Ryd( 7p)     0.00000
   562   Cu   20  pz     Ryd( 8p)     0.00000
   563   Cu   20  dxy    Val( 3d)     1.89396
   564   Cu   20  dxy    Ryd( 4d)     0.00011
   565   Cu   20  dxy    Ryd( 5d)     0.00005
   566   Cu   20  dxy    Ryd( 6d)     0.00000
   567   Cu   20  dxz    Val( 3d)     1.99744
   568   Cu   20  dxz    Ryd( 4d)     0.00017
   569   Cu   20  dxz    Ryd( 5d)     0.00001
   570   Cu   20  dxz    Ryd( 6d)     0.00000
   571   Cu   20  dyz    Val( 3d)     1.96823
   572   Cu   20  dyz    Ryd( 4d)     0.00013
   573   Cu   20  dyz    Ryd( 5d)     0.00002
   574   Cu   20  dyz    Ryd( 6d)     0.00000
   575   Cu   20  dx2y2  Val( 3d)     1.98415
   576   Cu   20  dx2y2  Ryd( 4d)     0.00031
   577   Cu   20  dx2y2  Ryd( 5d)     0.00001
   578   Cu   20  dx2y2  Ryd( 6d)     0.00000
   579   Cu   20  dz2    Val( 3d)     1.99797
   580   Cu   20  dz2    Ryd( 4d)     0.00008
   581   Cu   20  dz2    Ryd( 5d)     0.00001
   582   Cu   20  dz2    Ryd( 6d)     0.00000
   583   Cu   20  f(0)   Ryd( 4f)     0.00002
   584   Cu   20  f(0)   Ryd( 5f)     0.00000
   585   Cu   20  f(0)   Ryd( 6f)     0.00000
   586   Cu   20  f(C1)  Ryd( 4f)     0.00002
   587   Cu   20  f(C1)  Ryd( 5f)     0.00000
   588   Cu   20  f(C1)  Ryd( 6f)     0.00000
   589   Cu   20  f(S1)  Ryd( 4f)     0.00003
   590   Cu   20  f(S1)  Ryd( 5f)     0.00001
   591   Cu   20  f(S1)  Ryd( 6f)     0.00000
   592   Cu   20  f(C2)  Ryd( 4f)     0.00001
   593   Cu   20  f(C2)  Ryd( 5f)     0.00001
   594   Cu   20  f(C2)  Ryd( 6f)     0.00000
   595   Cu   20  f(S2)  Ryd( 4f)     0.00002
   596   Cu   20  f(S2)  Ryd( 5f)     0.00001
   597   Cu   20  f(S2)  Ryd( 6f)     0.00000
   598   Cu   20  f(C3)  Ryd( 4f)     0.00007
   599   Cu   20  f(C3)  Ryd( 5f)     0.00001
   600   Cu   20  f(C3)  Ryd( 6f)     0.00000
   601   Cu   20  f(S3)  Ryd( 4f)     0.00003
   602   Cu   20  f(S3)  Ryd( 5f)     0.00001
   603   Cu   20  f(S3)  Ryd( 6f)     0.00000
   604   Cu   20  g(0)   Ryd( 5g)     0.00000
   605   Cu   20  g(C1)  Ryd( 5g)     0.00000
   606   Cu   20  g(S1)  Ryd( 5g)     0.00000
   607   Cu   20  g(C2)  Ryd( 5g)     0.00000
   608   Cu   20  g(S2)  Ryd( 5g)     0.00000
   609   Cu   20  g(C3)  Ryd( 5g)     0.00000
   610   Cu   20  g(S3)  Ryd( 5g)     0.00000
   611   Cu   20  g(C4)  Ryd( 5g)     0.00000
   612   Cu   20  g(S4)  Ryd( 5g)     0.00000


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.71823      1.99937     3.24824    0.03415     5.28177
      O    2   -0.50772      1.99976     6.47910    0.02887     8.50772
      N    3   -0.48740      1.99929     5.47262    0.01549     7.48740
      C    4   -0.27999      1.99911     4.25768    0.02320     6.27999
      C    5    0.66489      1.99926     3.30035    0.03551     5.33511
      O    6   -0.59523      1.99978     6.56312    0.03233     8.59523
      N    7   -0.48636      1.99928     5.47085    0.01623     7.48636
      H    8    0.26446      0.00000     0.73290    0.00264     0.73554
      H    9    0.27230      0.00000     0.72586    0.00184     0.72770
      H   10    0.44492      0.00000     0.55182    0.00327     0.55508
      H   11    0.43282      0.00000     0.56402    0.00316     0.56718
      C   12   -0.39515      1.99927     4.37880    0.01708     6.39515
      H   13    0.25150      0.00000     0.74703    0.00147     0.74850
      H   14    0.25026      0.00000     0.74821    0.00154     0.74974
      H   15    0.23692      0.00000     0.76138    0.00170     0.76308
      C   16   -0.67247      1.99919     4.65959    0.01369     6.67247
      H   17    0.28956      0.00000     0.70908    0.00136     0.71044
      H   18    0.27860      0.00000     0.71991    0.00149     0.72140
      H   19    0.25149      0.00000     0.74695    0.00156     0.74851
     Cu   20    1.06837     17.99972     9.92719    0.00471    27.93163
 =======================================================================
   * Total *    2.00000     35.99402    60.76469    0.24129    97.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      35.99402 ( 99.9834% of  36)
   Valence                   60.76469 ( 99.6142% of  61)
   Natural Minimal Basis     96.75871 ( 99.7513% of  97)
   Natural Rydberg Basis      0.24129 (  0.2487% of  97)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.83)2p( 2.42)3p( 0.02)3d( 0.01)
      O    2      [core]2S( 1.72)2p( 4.75)3p( 0.01)3d( 0.02)
      N    3      [core]2S( 1.29)2p( 4.19)3p( 0.01)3d( 0.01)
      C    4      [core]2S( 1.05)2p( 3.21)3p( 0.01)3d( 0.01)
      C    5      [core]2S( 0.81)2p( 2.49)3p( 0.02)3d( 0.01)
      O    6      [core]2S( 1.73)2p( 4.83)3p( 0.01)3d( 0.02)
      N    7      [core]2S( 1.28)2p( 4.19)3p( 0.01)3d( 0.01)
      H    8            1S( 0.73)
      H    9            1S( 0.73)
      H   10            1S( 0.55)
      H   11            1S( 0.56)
      C   12      [core]2S( 1.11)2p( 3.27)3p( 0.01)3d( 0.01)
      H   13            1S( 0.75)
      H   14            1S( 0.75)
      H   15            1S( 0.76)
      C   16      [core]2S( 1.13)2p( 3.53)3d( 0.01)
      H   17            1S( 0.71)
      H   18            1S( 0.72)
      H   19            1S( 0.75)
     Cu   20      [core]4S( 0.07)3d( 9.84)4p( 0.02)


 ***************************************************
 *******         Alpha spin orbitals         *******
 ***************************************************


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     0.99969     -10.50383
     2    C    1  S      Val( 2S)     0.41138      -0.50354
     3    C    1  S      Ryd( 3S)     0.00182       0.54718
     4    C    1  S      Ryd( 5S)     0.00003      12.74295
     5    C    1  S      Ryd( 4S)     0.00001       8.85901
     6    C    1  px     Val( 2p)     0.44917      -0.39291
     7    C    1  px     Ryd( 3p)     0.00194       0.96916
     8    C    1  px     Ryd( 5p)     0.00005       1.78549
     9    C    1  px     Ryd( 4p)     0.00004       1.07703
    10    C    1  py     Val( 2p)     0.37376      -0.36349
    11    C    1  py     Ryd( 3p)     0.00542       0.79729
    12    C    1  py     Ryd( 5p)     0.00010       1.87778
    13    C    1  py     Ryd( 4p)     0.00004       1.10452
    14    C    1  pz     Val( 2p)     0.35910      -0.43574
    15    C    1  pz     Ryd( 3p)     0.00154       0.59419
    16    C    1  pz     Ryd( 5p)     0.00004       1.68938
    17    C    1  pz     Ryd( 4p)     0.00008       1.05947
    18    C    1  dxy    Ryd( 3d)     0.00182       1.96275
    19    C    1  dxy    Ryd( 4d)     0.00019       2.39415
    20    C    1  dxy    Ryd( 5d)     0.00001       7.23709
    21    C    1  dxz    Ryd( 3d)     0.00049       1.73779
    22    C    1  dxz    Ryd( 4d)     0.00028       1.91567
    23    C    1  dxz    Ryd( 5d)     0.00001       6.97124
    24    C    1  dyz    Ryd( 3d)     0.00089       1.68918
    25    C    1  dyz    Ryd( 4d)     0.00028       1.77068
    26    C    1  dyz    Ryd( 5d)     0.00001       6.89975
    27    C    1  dx2y2  Ryd( 3d)     0.00080       2.14663
    28    C    1  dx2y2  Ryd( 4d)     0.00028       2.22855
    29    C    1  dx2y2  Ryd( 5d)     0.00001       7.31260
    30    C    1  dz2    Ryd( 3d)     0.00064       1.52682
    31    C    1  dz2    Ryd( 4d)     0.00017       1.77288
    32    C    1  dz2    Ryd( 5d)     0.00000       6.78015
    33    C    1  f(0)   Ryd( 4f)     0.00003       3.28626
    34    C    1  f(C1)  Ryd( 4f)     0.00002       3.28336
    35    C    1  f(S1)  Ryd( 4f)     0.00005       3.34786
    36    C    1  f(C2)  Ryd( 4f)     0.00003       3.57180
    37    C    1  f(S2)  Ryd( 4f)     0.00004       3.60799
    38    C    1  f(C3)  Ryd( 4f)     0.00003       3.98810
    39    C    1  f(S3)  Ryd( 4f)     0.00003       3.78515

    40    O    2  S      Cor( 1S)     0.99988     -19.24002
    41    O    2  S      Val( 2S)     0.86527      -1.28272
    42    O    2  S      Ryd( 3S)     0.00024       1.05437
    43    O    2  S      Ryd( 4S)     0.00006       1.43387
    44    O    2  S      Ryd( 5S)     0.00000      49.29368
    45    O    2  px     Val( 2p)     0.93927      -0.65904
    46    O    2  px     Ryd( 3p)     0.00173       0.42583
    47    O    2  px     Ryd( 4p)     0.00008       1.03740
    48    O    2  px     Ryd( 5p)     0.00001       4.96785
    49    O    2  py     Val( 2p)     0.78889      -0.65424
    50    O    2  py     Ryd( 3p)     0.00048       0.53373
    51    O    2  py     Ryd( 4p)     0.00006       1.15019
    52    O    2  py     Ryd( 5p)     0.00003       5.23391
    53    O    2  pz     Val( 2p)     0.82044      -0.62965
    54    O    2  pz     Ryd( 3p)     0.00066       0.36331
    55    O    2  pz     Ryd( 4p)     0.00005       0.83541
    56    O    2  pz     Ryd( 5p)     0.00001       4.87876
    57    O    2  dxy    Ryd( 3d)     0.00233       1.11164
    58    O    2  dxy    Ryd( 4d)     0.00008       3.34124
    59    O    2  dxy    Ryd( 5d)     0.00000      14.12480
    60    O    2  dxz    Ryd( 3d)     0.00090       0.89948
    61    O    2  dxz    Ryd( 4d)     0.00005       3.13767
    62    O    2  dxz    Ryd( 5d)     0.00000      14.01460
    63    O    2  dyz    Ryd( 3d)     0.00290       1.18011
    64    O    2  dyz    Ryd( 4d)     0.00006       3.24426
    65    O    2  dyz    Ryd( 5d)     0.00000      14.13251
    66    O    2  dx2y2  Ryd( 3d)     0.00243       1.26268
    67    O    2  dx2y2  Ryd( 4d)     0.00007       3.30538
    68    O    2  dx2y2  Ryd( 5d)     0.00000      14.13451
    69    O    2  dz2    Ryd( 3d)     0.00179       0.94935
    70    O    2  dz2    Ryd( 4d)     0.00007       3.17889
    71    O    2  dz2    Ryd( 5d)     0.00000      14.05910
    72    O    2  f(0)   Ryd( 4f)     0.00003       4.95468
    73    O    2  f(C1)  Ryd( 4f)     0.00001       4.75706
    74    O    2  f(S1)  Ryd( 4f)     0.00008       5.20971
    75    O    2  f(C2)  Ryd( 4f)     0.00007       5.13469
    76    O    2  f(S2)  Ryd( 4f)     0.00003       5.03523
    77    O    2  f(C3)  Ryd( 4f)     0.00004       5.22387
    78    O    2  f(S3)  Ryd( 4f)     0.00006       5.16027

    79    N    3  S      Cor( 1S)     0.99965     -14.54150
    80    N    3  S      Val( 2S)     0.64687      -0.91972
    81    N    3  S      Ryd( 4S)     0.00038       1.65070
    82    N    3  S      Ryd( 3S)     0.00002       1.13260
    83    N    3  S      Ryd( 5S)     0.00000      34.75539
    84    N    3  px     Val( 2p)     0.66680      -0.58979
    85    N    3  px     Ryd( 4p)     0.00081       1.22595
    86    N    3  px     Ryd( 3p)     0.00005       0.92065
    87    N    3  px     Ryd( 5p)     0.00003       4.41274
    88    N    3  py     Val( 2p)     0.72092      -0.60372
    89    N    3  py     Ryd( 4p)     0.00117       0.84097
    90    N    3  py     Ryd( 3p)     0.00003       0.59598
    91    N    3  py     Ryd( 5p)     0.00001       4.51142
    92    N    3  pz     Val( 2p)     0.79913      -0.61066
    93    N    3  pz     Ryd( 4p)     0.00116       0.66500
    94    N    3  pz     Ryd( 3p)     0.00008       0.58363
    95    N    3  pz     Ryd( 5p)     0.00001       4.05006
    96    N    3  dxy    Ryd( 3d)     0.00095       2.06753
    97    N    3  dxy    Ryd( 4d)     0.00005       2.88879
    98    N    3  dxy    Ryd( 5d)     0.00000      10.21363
    99    N    3  dxz    Ryd( 3d)     0.00060       1.35315
   100    N    3  dxz    Ryd( 4d)     0.00006       2.62825
   101    N    3  dxz    Ryd( 5d)     0.00000      10.08670
   102    N    3  dyz    Ryd( 3d)     0.00066       1.08342
   103    N    3  dyz    Ryd( 4d)     0.00005       2.64276
   104    N    3  dyz    Ryd( 5d)     0.00000      10.02824
   105    N    3  dx2y2  Ryd( 3d)     0.00059       1.45064
   106    N    3  dx2y2  Ryd( 4d)     0.00013       2.81721
   107    N    3  dx2y2  Ryd( 5d)     0.00000      10.30360
   108    N    3  dz2    Ryd( 3d)     0.00046       1.11848
   109    N    3  dz2    Ryd( 4d)     0.00004       2.50783
   110    N    3  dz2    Ryd( 5d)     0.00001       9.93077
   111    N    3  f(0)   Ryd( 4f)     0.00007       3.90991
   112    N    3  f(C1)  Ryd( 4f)     0.00006       3.99776
   113    N    3  f(S1)  Ryd( 4f)     0.00006       3.94714
   114    N    3  f(C2)  Ryd( 4f)     0.00005       4.23858
   115    N    3  f(S2)  Ryd( 4f)     0.00007       4.15549
   116    N    3  f(C3)  Ryd( 4f)     0.00004       4.39559
   117    N    3  f(S3)  Ryd( 4f)     0.00005       4.39623

   118    C    4  S      Cor( 1S)     0.99955     -10.42679
   119    C    4  S      Val( 2S)     0.52183      -0.60476
   120    C    4  S      Ryd( 3S)     0.00121       0.99136
   121    C    4  S      Ryd( 4S)     0.00001       2.93229
   122    C    4  S      Ryd( 5S)     0.00001      20.16315
   123    C    4  px     Val( 2p)     0.46126      -0.43626
   124    C    4  px     Ryd( 3p)     0.00204       0.85892
   125    C    4  px     Ryd( 5p)     0.00011       1.73842
   126    C    4  px     Ryd( 4p)     0.00005       1.43614
   127    C    4  py     Val( 2p)     0.61300      -0.46384
   128    C    4  py     Ryd( 3p)     0.00300       0.72255
   129    C    4  py     Ryd( 5p)     0.00004       2.06601
   130    C    4  py     Ryd( 4p)     0.00003       1.23756
   131    C    4  pz     Val( 2p)     0.54462      -0.45875
   132    C    4  pz     Ryd( 3p)     0.00071       0.67187
   133    C    4  pz     Ryd( 5p)     0.00010       1.86577
   134    C    4  pz     Ryd( 4p)     0.00005       1.15437
   135    C    4  dxy    Ryd( 3d)     0.00065       1.35791
   136    C    4  dxy    Ryd( 4d)     0.00018       2.41607
   137    C    4  dxy    Ryd( 5d)     0.00001       6.51971
   138    C    4  dxz    Ryd( 3d)     0.00100       1.64986
   139    C    4  dxz    Ryd( 4d)     0.00026       2.33752
   140    C    4  dxz    Ryd( 5d)     0.00001       6.84352
   141    C    4  dyz    Ryd( 3d)     0.00070       1.26377
   142    C    4  dyz    Ryd( 4d)     0.00012       2.71946
   143    C    4  dyz    Ryd( 5d)     0.00001       6.79616
   144    C    4  dx2y2  Ryd( 3d)     0.00067       1.36358
   145    C    4  dx2y2  Ryd( 4d)     0.00019       2.55507
   146    C    4  dx2y2  Ryd( 5d)     0.00001       6.64496
   147    C    4  dz2    Ryd( 3d)     0.00021       1.09493
   148    C    4  dz2    Ryd( 4d)     0.00012       2.33513
   149    C    4  dz2    Ryd( 5d)     0.00001       6.30592
   150    C    4  f(0)   Ryd( 4f)     0.00000       3.50751
   151    C    4  f(C1)  Ryd( 4f)     0.00002       3.46173
   152    C    4  f(S1)  Ryd( 4f)     0.00001       3.52048
   153    C    4  f(C2)  Ryd( 4f)     0.00005       3.63258
   154    C    4  f(S2)  Ryd( 4f)     0.00004       3.65977
   155    C    4  f(C3)  Ryd( 4f)     0.00001       3.58911
   156    C    4  f(S3)  Ryd( 4f)     0.00002       3.61442

   157    C    5  S      Cor( 1S)     0.99964     -10.50561
   158    C    5  S      Val( 2S)     0.40383      -0.50674
   159    C    5  S      Ryd( 3S)     0.00190       0.57910
   160    C    5  S      Ryd( 5S)     0.00003      14.53459
   161    C    5  S      Ryd( 4S)     0.00001       6.92427
   162    C    5  px     Val( 2p)     0.44861      -0.38856
   163    C    5  px     Ryd( 4p)     0.00272       0.96797
   164    C    5  px     Ryd( 3p)     0.00006       0.48926
   165    C    5  px     Ryd( 5p)     0.00007       2.35073
   166    C    5  py     Val( 2p)     0.39025      -0.42378
   167    C    5  py     Ryd( 4p)     0.00363       0.69457
   168    C    5  py     Ryd( 3p)     0.00010       0.40683
   169    C    5  py     Ryd( 5p)     0.00009       2.40975
   170    C    5  pz     Val( 2p)     0.39255      -0.42714
   171    C    5  pz     Ryd( 4p)     0.00323       0.69162
   172    C    5  pz     Ryd( 3p)     0.00013       0.45654
   173    C    5  pz     Ryd( 5p)     0.00005       2.21476
   174    C    5  dxy    Ryd( 3d)     0.00100       1.92502
   175    C    5  dxy    Ryd( 4d)     0.00026       1.98658
   176    C    5  dxy    Ryd( 5d)     0.00001       7.08670
   177    C    5  dxz    Ryd( 3d)     0.00125       1.86642
   178    C    5  dxz    Ryd( 4d)     0.00026       2.06540
   179    C    5  dxz    Ryd( 5d)     0.00001       7.12763
   180    C    5  dyz    Ryd( 3d)     0.00031       1.82193
   181    C    5  dyz    Ryd( 4d)     0.00037       1.86828
   182    C    5  dyz    Ryd( 5d)     0.00000       6.99961
   183    C    5  dx2y2  Ryd( 3d)     0.00061       1.98586
   184    C    5  dx2y2  Ryd( 4d)     0.00031       2.11996
   185    C    5  dx2y2  Ryd( 5d)     0.00000       7.06907
   186    C    5  dz2    Ryd( 3d)     0.00094       1.65892
   187    C    5  dz2    Ryd( 4d)     0.00016       1.69827
   188    C    5  dz2    Ryd( 5d)     0.00000       6.77395
   189    C    5  f(0)   Ryd( 4f)     0.00003       3.32881
   190    C    5  f(C1)  Ryd( 4f)     0.00001       3.43670
   191    C    5  f(S1)  Ryd( 4f)     0.00006       3.35636
   192    C    5  f(C2)  Ryd( 4f)     0.00005       3.62775
   193    C    5  f(S2)  Ryd( 4f)     0.00005       3.69905
   194    C    5  f(C3)  Ryd( 4f)     0.00002       3.64624
   195    C    5  f(S3)  Ryd( 4f)     0.00002       3.53331

   196    O    6  S      Cor( 1S)     0.99989     -19.23952
   197    O    6  S      Val( 2S)     0.86800      -1.27705
   198    O    6  S      Ryd( 3S)     0.00032       1.00877
   199    O    6  S      Ryd( 4S)     0.00006       1.48918
   200    O    6  S      Ryd( 5S)     0.00000      49.38514
   201    O    6  px     Val( 2p)     0.93897      -0.64092
   202    O    6  px     Ryd( 3p)     0.00136       0.45179
   203    O    6  px     Ryd( 4p)     0.00008       1.05754
   204    O    6  px     Ryd( 5p)     0.00001       4.99982
   205    O    6  py     Val( 2p)     0.79771      -0.64585
   206    O    6  py     Ryd( 3p)     0.00081       0.41486
   207    O    6  py     Ryd( 4p)     0.00004       1.11015
   208    O    6  py     Ryd( 5p)     0.00002       5.11589
   209    O    6  pz     Val( 2p)     0.80473      -0.63715
   210    O    6  pz     Ryd( 3p)     0.00128       0.43484
   211    O    6  pz     Ryd( 4p)     0.00013       1.00620
   212    O    6  pz     Ryd( 5p)     0.00002       4.98151
   213    O    6  dxy    Ryd( 3d)     0.00105       0.94778
   214    O    6  dxy    Ryd( 4d)     0.00009       3.39226
   215    O    6  dxy    Ryd( 5d)     0.00000      14.09279
   216    O    6  dxz    Ryd( 3d)     0.00285       0.90076
   217    O    6  dxz    Ryd( 4d)     0.00007       3.31306
   218    O    6  dxz    Ryd( 5d)     0.00000      14.05551
   219    O    6  dyz    Ryd( 3d)     0.00346       1.19895
   220    O    6  dyz    Ryd( 4d)     0.00014       3.46759
   221    O    6  dyz    Ryd( 5d)     0.00000      14.14608
   222    O    6  dx2y2  Ryd( 3d)     0.00075       0.94496
   223    O    6  dx2y2  Ryd( 4d)     0.00007       3.35387
   224    O    6  dx2y2  Ryd( 5d)     0.00000      14.08690
   225    O    6  dz2    Ryd( 3d)     0.00322       0.88159
   226    O    6  dz2    Ryd( 4d)     0.00003       3.33210
   227    O    6  dz2    Ryd( 5d)     0.00000      14.07540
   228    O    6  f(0)   Ryd( 4f)     0.00003       5.03562
   229    O    6  f(C1)  Ryd( 4f)     0.00001       4.88367
   230    O    6  f(S1)  Ryd( 4f)     0.00007       5.27060
   231    O    6  f(C2)  Ryd( 4f)     0.00005       5.15023
   232    O    6  f(S2)  Ryd( 4f)     0.00005       5.16340
   233    O    6  f(C3)  Ryd( 4f)     0.00004       4.98524
   234    O    6  f(S3)  Ryd( 4f)     0.00004       4.96594

   235    N    7  S      Cor( 1S)     0.99964     -14.52304
   236    N    7  S      Val( 2S)     0.64510      -0.89699
   237    N    7  S      Ryd( 4S)     0.00045       1.53064
   238    N    7  S      Ryd( 3S)     0.00002       1.21160
   239    N    7  S      Ryd( 5S)     0.00000      34.89173
   240    N    7  px     Val( 2p)     0.64894      -0.57699
   241    N    7  px     Ryd( 4p)     0.00054       1.18263
   242    N    7  px     Ryd( 3p)     0.00004       0.80640
   243    N    7  px     Ryd( 5p)     0.00004       4.70761
   244    N    7  py     Val( 2p)     0.73821      -0.58191
   245    N    7  py     Ryd( 4p)     0.00107       0.65206
   246    N    7  py     Ryd( 3p)     0.00005       0.51824
   247    N    7  py     Ryd( 5p)     0.00001       4.28593
   248    N    7  pz     Val( 2p)     0.75005      -0.58297
   249    N    7  pz     Ryd( 4p)     0.00126       0.63539
   250    N    7  pz     Ryd( 3p)     0.00005       0.58872
   251    N    7  pz     Ryd( 5p)     0.00001       4.17229
   252    N    7  dxy    Ryd( 3d)     0.00098       1.74522
   253    N    7  dxy    Ryd( 4d)     0.00006       2.76807
   254    N    7  dxy    Ryd( 5d)     0.00000      10.01037
   255    N    7  dxz    Ryd( 3d)     0.00068       1.40367
   256    N    7  dxz    Ryd( 4d)     0.00007       2.65515
   257    N    7  dxz    Ryd( 5d)     0.00001       9.95729
   258    N    7  dyz    Ryd( 3d)     0.00094       1.16752
   259    N    7  dyz    Ryd( 4d)     0.00005       2.79801
   260    N    7  dyz    Ryd( 5d)     0.00001       9.95398
   261    N    7  dx2y2  Ryd( 3d)     0.00072       1.49446
   262    N    7  dx2y2  Ryd( 4d)     0.00006       2.73485
   263    N    7  dx2y2  Ryd( 5d)     0.00001      10.11286
   264    N    7  dz2    Ryd( 3d)     0.00061       1.08950
   265    N    7  dz2    Ryd( 4d)     0.00002       2.60320
   266    N    7  dz2    Ryd( 5d)     0.00000       9.92499
   267    N    7  f(0)   Ryd( 4f)     0.00004       3.96385
   268    N    7  f(C1)  Ryd( 4f)     0.00003       4.22108
   269    N    7  f(S1)  Ryd( 4f)     0.00008       3.98609
   270    N    7  f(C2)  Ryd( 4f)     0.00009       4.18867
   271    N    7  f(S2)  Ryd( 4f)     0.00005       4.32211
   272    N    7  f(C3)  Ryd( 4f)     0.00003       4.41341
   273    N    7  f(S3)  Ryd( 4f)     0.00006       4.26320

   274    H    8  S      Val( 1S)     0.36761      -0.29389
   275    H    8  S      Ryd( 4S)     0.00032       1.60457
   276    H    8  S      Ryd( 2S)     0.00003       0.59242
   277    H    8  S      Ryd( 3S)     0.00002       0.67639
   278    H    8  px     Ryd( 2p)     0.00017       0.71742
   279    H    8  px     Ryd( 3p)     0.00007       2.52309
   280    H    8  px     Ryd( 4p)     0.00001       8.04401
   281    H    8  py     Ryd( 2p)     0.00026       0.87685
   282    H    8  py     Ryd( 3p)     0.00005       2.97843
   283    H    8  py     Ryd( 4p)     0.00000       8.21676
   284    H    8  pz     Ryd( 2p)     0.00021       0.82420
   285    H    8  pz     Ryd( 3p)     0.00010       3.02078
   286    H    8  pz     Ryd( 4p)     0.00000       8.31347
   287    H    8  dxy    Ryd( 3d)     0.00001       3.41031
   288    H    8  dxz    Ryd( 3d)     0.00001       3.51577
   289    H    8  dyz    Ryd( 3d)     0.00001       3.79501
   290    H    8  dx2y2  Ryd( 3d)     0.00001       3.48311
   291    H    8  dz2    Ryd( 3d)     0.00001       3.62965

   292    H    9  S      Val( 1S)     0.36793      -0.28655
   293    H    9  S      Ryd( 4S)     0.00020       1.62932
   294    H    9  S      Ryd( 2S)     0.00002       0.42388
   295    H    9  S      Ryd( 3S)     0.00001       0.81584
   296    H    9  px     Ryd( 2p)     0.00018       0.77759
   297    H    9  px     Ryd( 3p)     0.00003       2.73470
   298    H    9  px     Ryd( 4p)     0.00000       7.74755
   299    H    9  py     Ryd( 2p)     0.00015       0.84828
   300    H    9  py     Ryd( 3p)     0.00008       3.39757
   301    H    9  py     Ryd( 4p)     0.00000       8.34746
   302    H    9  pz     Ryd( 2p)     0.00013       0.63426
   303    H    9  pz     Ryd( 3p)     0.00006       2.77382
   304    H    9  pz     Ryd( 4p)     0.00000       7.67180
   305    H    9  dxy    Ryd( 3d)     0.00001       3.67060
   306    H    9  dxz    Ryd( 3d)     0.00000       3.33329
   307    H    9  dyz    Ryd( 3d)     0.00001       3.74505
   308    H    9  dx2y2  Ryd( 3d)     0.00001       3.68967
   309    H    9  dz2    Ryd( 3d)     0.00001       3.41114

   310    H   10  S      Val( 1S)     0.27344      -0.22116
   311    H   10  S      Ryd( 4S)     0.00021       1.76556
   312    H   10  S      Ryd( 2S)     0.00003       0.32167
   313    H   10  S      Ryd( 3S)     0.00000       1.48505
   314    H   10  px     Ryd( 2p)     0.00033       0.80587
   315    H   10  px     Ryd( 3p)     0.00007       2.61294
   316    H   10  px     Ryd( 4p)     0.00001       7.87242
   317    H   10  py     Ryd( 2p)     0.00051       0.79647
   318    H   10  py     Ryd( 3p)     0.00007       3.46535
   319    H   10  py     Ryd( 4p)     0.00001       8.44487
   320    H   10  pz     Ryd( 2p)     0.00018       0.69737
   321    H   10  pz     Ryd( 3p)     0.00017       2.61091
   322    H   10  pz     Ryd( 4p)     0.00000       7.65790
   323    H   10  dxy    Ryd( 3d)     0.00001       3.64022
   324    H   10  dxz    Ryd( 3d)     0.00001       3.21577
   325    H   10  dyz    Ryd( 3d)     0.00000       3.77562
   326    H   10  dx2y2  Ryd( 3d)     0.00001       3.68660
   327    H   10  dz2    Ryd( 3d)     0.00000       3.40195

   328    H   11  S      Val( 1S)     0.28078      -0.21737
   329    H   11  S      Ryd( 4S)     0.00021       1.69938
   330    H   11  S      Ryd( 2S)     0.00004       0.42771
   331    H   11  S      Ryd( 3S)     0.00000       1.39570
   332    H   11  px     Ryd( 2p)     0.00038       0.72342
   333    H   11  px     Ryd( 3p)     0.00004       2.93904
   334    H   11  px     Ryd( 4p)     0.00001       7.79767
   335    H   11  py     Ryd( 2p)     0.00028       0.66593
   336    H   11  py     Ryd( 3p)     0.00011       3.32589
   337    H   11  py     Ryd( 4p)     0.00001       7.90035
   338    H   11  pz     Ryd( 2p)     0.00035       0.66788
   339    H   11  pz     Ryd( 3p)     0.00012       3.25433
   340    H   11  pz     Ryd( 4p)     0.00001       7.78869
   341    H   11  dxy    Ryd( 3d)     0.00001       3.45315
   342    H   11  dxz    Ryd( 3d)     0.00001       3.43460
   343    H   11  dyz    Ryd( 3d)     0.00000       3.88852
   344    H   11  dx2y2  Ryd( 3d)     0.00001       3.50999
   345    H   11  dz2    Ryd( 3d)     0.00000       3.58689

   346    C   12  S      Cor( 1S)     0.99963     -10.34544
   347    C   12  S      Val( 2S)     0.55366      -0.55894
   348    C   12  S      Ryd( 4S)     0.00086       0.71577
   349    C   12  S      Ryd( 3S)     0.00001       0.39284
   350    C   12  S      Ryd( 5S)     0.00000      22.94224
   351    C   12  px     Val( 2p)     0.46508      -0.37034
   352    C   12  px     Ryd( 3p)     0.00161       0.71314
   353    C   12  px     Ryd( 4p)     0.00003       1.16128
   354    C   12  px     Ryd( 5p)     0.00004       1.78619
   355    C   12  py     Val( 2p)     0.57836      -0.38701
   356    C   12  py     Ryd( 3p)     0.00127       0.63337
   357    C   12  py     Ryd( 4p)     0.00003       1.17530
   358    C   12  py     Ryd( 5p)     0.00001       1.93735
   359    C   12  pz     Val( 2p)     0.59439      -0.38951
   360    C   12  pz     Ryd( 3p)     0.00095       0.61569
   361    C   12  pz     Ryd( 4p)     0.00004       1.14745
   362    C   12  pz     Ryd( 5p)     0.00001       1.93662
   363    C   12  dxy    Ryd( 3d)     0.00070       1.42149
   364    C   12  dxy    Ryd( 4d)     0.00005       2.30084
   365    C   12  dxy    Ryd( 5d)     0.00000       6.35755
   366    C   12  dxz    Ryd( 3d)     0.00039       1.28686
   367    C   12  dxz    Ryd( 4d)     0.00004       2.12358
   368    C   12  dxz    Ryd( 5d)     0.00000       6.02043
   369    C   12  dyz    Ryd( 3d)     0.00067       1.29337
   370    C   12  dyz    Ryd( 4d)     0.00004       2.29945
   371    C   12  dyz    Ryd( 5d)     0.00000       5.92849
   372    C   12  dx2y2  Ryd( 3d)     0.00060       1.38388
   373    C   12  dx2y2  Ryd( 4d)     0.00003       2.21814
   374    C   12  dx2y2  Ryd( 5d)     0.00001       6.23900
   375    C   12  dz2    Ryd( 3d)     0.00104       1.41088
   376    C   12  dz2    Ryd( 4d)     0.00002       2.36565
   377    C   12  dz2    Ryd( 5d)     0.00000       6.49860
   378    C   12  f(0)   Ryd( 4f)     0.00006       3.64589
   379    C   12  f(C1)  Ryd( 4f)     0.00001       3.64570
   380    C   12  f(S1)  Ryd( 4f)     0.00000       3.62529
   381    C   12  f(C2)  Ryd( 4f)     0.00002       3.66447
   382    C   12  f(S2)  Ryd( 4f)     0.00001       3.69755
   383    C   12  f(C3)  Ryd( 4f)     0.00002       3.66294
   384    C   12  f(S3)  Ryd( 4f)     0.00004       3.65826

   385    H   13  S      Val( 1S)     0.37344      -0.22152
   386    H   13  S      Ryd( 4S)     0.00011       1.49649
   387    H   13  S      Ryd( 2S)     0.00004       0.46482
   388    H   13  S      Ryd( 3S)     0.00001       0.78045
   389    H   13  px     Ryd( 2p)     0.00014       0.91327
   390    H   13  px     Ryd( 3p)     0.00004       3.80865
   391    H   13  px     Ryd( 4p)     0.00000       7.88220
   392    H   13  py     Ryd( 2p)     0.00019       0.75199
   393    H   13  py     Ryd( 3p)     0.00004       3.53885
   394    H   13  py     Ryd( 4p)     0.00000       7.27680
   395    H   13  pz     Ryd( 2p)     0.00009       0.63487
   396    H   13  pz     Ryd( 3p)     0.00004       3.36025
   397    H   13  pz     Ryd( 4p)     0.00000       6.91302
   398    H   13  dxy    Ryd( 3d)     0.00001       3.80264
   399    H   13  dxz    Ryd( 3d)     0.00000       3.64534
   400    H   13  dyz    Ryd( 3d)     0.00000       3.39887
   401    H   13  dx2y2  Ryd( 3d)     0.00001       3.88545
   402    H   13  dz2    Ryd( 3d)     0.00001       3.47409

   403    H   14  S      Val( 1S)     0.37648      -0.22616
   404    H   14  S      Ryd( 4S)     0.00017       1.53445
   405    H   14  S      Ryd( 2S)     0.00004       0.37298
   406    H   14  S      Ryd( 3S)     0.00001       0.79061
   407    H   14  px     Ryd( 2p)     0.00009       0.67217
   408    H   14  px     Ryd( 3p)     0.00005       3.04801
   409    H   14  px     Ryd( 4p)     0.00000       7.26316
   410    H   14  py     Ryd( 2p)     0.00004       0.59882
   411    H   14  py     Ryd( 3p)     0.00004       3.05962
   412    H   14  py     Ryd( 4p)     0.00000       7.14537
   413    H   14  pz     Ryd( 2p)     0.00027       1.08180
   414    H   14  pz     Ryd( 3p)     0.00006       3.96492
   415    H   14  pz     Ryd( 4p)     0.00000       8.55726
   416    H   14  dxy    Ryd( 3d)     0.00000       3.14554
   417    H   14  dxz    Ryd( 3d)     0.00000       3.89820
   418    H   14  dyz    Ryd( 3d)     0.00000       3.92740
   419    H   14  dx2y2  Ryd( 3d)     0.00000       3.13764
   420    H   14  dz2    Ryd( 3d)     0.00001       4.06256

   421    H   15  S      Val( 1S)     0.38463      -0.23971
   422    H   15  S      Ryd( 4S)     0.00016       1.50897
   423    H   15  S      Ryd( 2S)     0.00004       0.34487
   424    H   15  S      Ryd( 3S)     0.00001       0.76416
   425    H   15  px     Ryd( 2p)     0.00007       0.62582
   426    H   15  px     Ryd( 3p)     0.00004       3.25214
   427    H   15  px     Ryd( 4p)     0.00000       7.10444
   428    H   15  py     Ryd( 2p)     0.00026       1.04203
   429    H   15  py     Ryd( 3p)     0.00006       3.96893
   430    H   15  py     Ryd( 4p)     0.00000       8.25807
   431    H   15  pz     Ryd( 2p)     0.00014       0.61660
   432    H   15  pz     Ryd( 3p)     0.00004       3.36688
   433    H   15  pz     Ryd( 4p)     0.00000       7.13561
   434    H   15  dxy    Ryd( 3d)     0.00001       3.82999
   435    H   15  dxz    Ryd( 3d)     0.00000       3.20353
   436    H   15  dyz    Ryd( 3d)     0.00000       3.83040
   437    H   15  dx2y2  Ryd( 3d)     0.00001       3.73813
   438    H   15  dz2    Ryd( 3d)     0.00001       3.55005

   439    C   16  S      Cor( 1S)     0.99960     -10.31738
   440    C   16  S      Val( 2S)     0.56728      -0.57112
   441    C   16  S      Ryd( 4S)     0.00025       0.92243
   442    C   16  S      Ryd( 3S)     0.00001       0.46623
   443    C   16  S      Ryd( 5S)     0.00000      22.98894
   444    C   16  px     Val( 2p)     0.54982      -0.39414
   445    C   16  px     Ryd( 4p)     0.00077       0.77947
   446    C   16  px     Ryd( 3p)     0.00002       0.53806
   447    C   16  px     Ryd( 5p)     0.00002       2.19744
   448    C   16  py     Val( 2p)     0.61855      -0.39414
   449    C   16  py     Ryd( 4p)     0.00098       0.72836
   450    C   16  py     Ryd( 3p)     0.00002       0.61185
   451    C   16  py     Ryd( 5p)     0.00000       2.38594
   452    C   16  pz     Val( 2p)     0.60675      -0.39782
   453    C   16  pz     Ryd( 4p)     0.00043       0.66787
   454    C   16  pz     Ryd( 3p)     0.00003       0.56377
   455    C   16  pz     Ryd( 5p)     0.00001       2.41765
   456    C   16  dxy    Ryd( 3d)     0.00045       1.14867
   457    C   16  dxy    Ryd( 4d)     0.00002       1.62383
   458    C   16  dxy    Ryd( 5d)     0.00001       6.62193
   459    C   16  dxz    Ryd( 3d)     0.00101       1.30753
   460    C   16  dxz    Ryd( 4d)     0.00006       1.91612
   461    C   16  dxz    Ryd( 5d)     0.00001       6.97639
   462    C   16  dyz    Ryd( 3d)     0.00102       1.18020
   463    C   16  dyz    Ryd( 4d)     0.00005       2.02222
   464    C   16  dyz    Ryd( 5d)     0.00001       6.87449
   465    C   16  dx2y2  Ryd( 3d)     0.00103       1.34605
   466    C   16  dx2y2  Ryd( 4d)     0.00006       1.88547
   467    C   16  dx2y2  Ryd( 5d)     0.00001       6.90273
   468    C   16  dz2    Ryd( 3d)     0.00051       0.98170
   469    C   16  dz2    Ryd( 4d)     0.00002       1.62948
   470    C   16  dz2    Ryd( 5d)     0.00001       6.63961
   471    C   16  f(0)   Ryd( 4f)     0.00000       3.61707
   472    C   16  f(C1)  Ryd( 4f)     0.00001       3.59135
   473    C   16  f(S1)  Ryd( 4f)     0.00001       3.61848
   474    C   16  f(C2)  Ryd( 4f)     0.00007       3.69538
   475    C   16  f(S2)  Ryd( 4f)     0.00001       3.65398
   476    C   16  f(C3)  Ryd( 4f)     0.00001       3.68593
   477    C   16  f(S3)  Ryd( 4f)     0.00002       3.66397

   478    H   17  S      Val( 1S)     0.35314      -0.21371
   479    H   17  S      Ryd( 4S)     0.00016       1.49019
   480    H   17  S      Ryd( 2S)     0.00003       0.47124
   481    H   17  S      Ryd( 3S)     0.00001       0.76179
   482    H   17  px     Ryd( 2p)     0.00011       1.15737
   483    H   17  px     Ryd( 3p)     0.00004       3.12438
   484    H   17  px     Ryd( 4p)     0.00000       8.08486
   485    H   17  py     Ryd( 2p)     0.00003       0.90318
   486    H   17  py     Ryd( 3p)     0.00004       2.61735
   487    H   17  py     Ryd( 4p)     0.00000       7.24197
   488    H   17  pz     Ryd( 2p)     0.00017       1.18827
   489    H   17  pz     Ryd( 3p)     0.00006       3.10035
   490    H   17  pz     Ryd( 4p)     0.00000       7.81552
   491    H   17  dxy    Ryd( 3d)     0.00000       3.52076
   492    H   17  dxz    Ryd( 3d)     0.00001       3.87253
   493    H   17  dyz    Ryd( 3d)     0.00000       3.55252
   494    H   17  dx2y2  Ryd( 3d)     0.00000       3.54075
   495    H   17  dz2    Ryd( 3d)     0.00000       3.69322

   496    H   18  S      Val( 1S)     0.35884      -0.21680
   497    H   18  S      Ryd( 4S)     0.00016       1.53077
   498    H   18  S      Ryd( 2S)     0.00003       0.45601
   499    H   18  S      Ryd( 3S)     0.00001       0.74710
   500    H   18  px     Ryd( 2p)     0.00009       0.89714
   501    H   18  px     Ryd( 3p)     0.00003       2.66790
   502    H   18  px     Ryd( 4p)     0.00000       7.49811
   503    H   18  py     Ryd( 2p)     0.00017       1.09723
   504    H   18  py     Ryd( 3p)     0.00006       3.06378
   505    H   18  py     Ryd( 4p)     0.00000       7.85126
   506    H   18  pz     Ryd( 2p)     0.00011       1.05305
   507    H   18  pz     Ryd( 3p)     0.00005       3.10622
   508    H   18  pz     Ryd( 4p)     0.00000       7.95085
   509    H   18  dxy    Ryd( 3d)     0.00000       3.49017
   510    H   18  dxz    Ryd( 3d)     0.00001       3.59705
   511    H   18  dyz    Ryd( 3d)     0.00000       3.79395
   512    H   18  dx2y2  Ryd( 3d)     0.00000       3.55176
   513    H   18  dz2    Ryd( 3d)     0.00000       3.74811

   514    H   19  S      Val( 1S)     0.37525      -0.23440
   515    H   19  S      Ryd( 4S)     0.00014       1.54252
   516    H   19  S      Ryd( 2S)     0.00003       0.40964
   517    H   19  S      Ryd( 3S)     0.00001       0.78443
   518    H   19  px     Ryd( 2p)     0.00015       0.64538
   519    H   19  px     Ryd( 3p)     0.00005       2.80726
   520    H   19  px     Ryd( 4p)     0.00000       7.50031
   521    H   19  py     Ryd( 2p)     0.00020       0.95436
   522    H   19  py     Ryd( 3p)     0.00007       3.70686
   523    H   19  py     Ryd( 4p)     0.00001       8.42194
   524    H   19  pz     Ryd( 2p)     0.00005       0.62815
   525    H   19  pz     Ryd( 3p)     0.00006       3.01528
   526    H   19  pz     Ryd( 4p)     0.00000       7.62377
   527    H   19  dxy    Ryd( 3d)     0.00000       3.73742
   528    H   19  dxz    Ryd( 3d)     0.00000       3.30525
   529    H   19  dyz    Ryd( 3d)     0.00001       3.87216
   530    H   19  dx2y2  Ryd( 3d)     0.00000       3.74354
   531    H   19  dz2    Ryd( 3d)     0.00000       3.48742

   532   Cu   20  S      Cor( 1S)     1.00000    -322.70438
   533   Cu   20  S      Cor( 2S)     1.00000     -38.49103
   534   Cu   20  S      Cor( 3S)     0.99996      -5.93783
   535   Cu   20  S      Val( 4S)     0.02318      -0.39336
   536   Cu   20  S      Ryd( 5S)     0.00035       0.17314
   537   Cu   20  S      Ryd( 6S)     0.00007       0.43970
   538   Cu   20  S      Ryd( 7S)     0.00001       6.52225
   539   Cu   20  S      Ryd( 8S)     0.00000      64.55636
   540   Cu   20  S      Ryd(10S)     0.00000     786.90719
   541   Cu   20  S      Ryd( 9S)     0.00000     339.16543
   542   Cu   20  px     Cor( 2p)     1.00000     -34.29866
   543   Cu   20  px     Cor( 3p)     0.99998      -3.22509
   544   Cu   20  px     Val( 4p)     0.00348      -0.12435
   545   Cu   20  px     Ryd( 5p)     0.00049       0.44790
   546   Cu   20  px     Ryd( 6p)     0.00001       2.35743
   547   Cu   20  px     Ryd( 7p)     0.00000      13.44671
   548   Cu   20  px     Ryd( 8p)     0.00000      38.40178
   549   Cu   20  py     Cor( 2p)     1.00000     -34.29947
   550   Cu   20  py     Cor( 3p)     0.99997      -3.22666
   551   Cu   20  py     Val( 4p)     0.00452       0.03348
   552   Cu   20  py     Ryd( 5p)     0.00057       0.93046
   553   Cu   20  py     Ryd( 6p)     0.00001       2.49522
   554   Cu   20  py     Ryd( 7p)     0.00000      13.46090
   555   Cu   20  py     Ryd( 8p)     0.00000      38.40077
   556   Cu   20  pz     Cor( 2p)     1.00000     -34.29542
   557   Cu   20  pz     Cor( 3p)     0.99999      -3.21866
   558   Cu   20  pz     Val( 4p)     0.00121      -0.16245
   559   Cu   20  pz     Ryd( 5p)     0.00027       0.28983
   560   Cu   20  pz     Ryd( 6p)     0.00002       2.01230
   561   Cu   20  pz     Ryd( 7p)     0.00000      13.40342
   562   Cu   20  pz     Ryd( 8p)     0.00000      38.40759
   563   Cu   20  dxy    Val( 3d)     0.99903      -0.65975
   564   Cu   20  dxy    Ryd( 4d)     0.00005       0.73315
   565   Cu   20  dxy    Ryd( 5d)     0.00003       1.58803
   566   Cu   20  dxy    Ryd( 6d)     0.00000       7.11826
   567   Cu   20  dxz    Val( 3d)     0.99882      -0.65175
   568   Cu   20  dxz    Ryd( 4d)     0.00008       0.42485
   569   Cu   20  dxz    Ryd( 5d)     0.00000       1.48365
   570   Cu   20  dxz    Ryd( 6d)     0.00000       7.05264
   571   Cu   20  dyz    Val( 3d)     0.99878      -0.65387
   572   Cu   20  dyz    Ryd( 4d)     0.00006       0.53690
   573   Cu   20  dyz    Ryd( 5d)     0.00001       1.53746
   574   Cu   20  dyz    Ryd( 6d)     0.00000       7.08581
   575   Cu   20  dx2y2  Val( 3d)     0.99965      -0.65519
   576   Cu   20  dx2y2  Ryd( 4d)     0.00014       0.59304
   577   Cu   20  dx2y2  Ryd( 5d)     0.00001       1.55567
   578   Cu   20  dx2y2  Ryd( 6d)     0.00000       7.08990
   579   Cu   20  dz2    Val( 3d)     0.99918      -0.65150
   580   Cu   20  dz2    Ryd( 4d)     0.00004       0.47353
   581   Cu   20  dz2    Ryd( 5d)     0.00000       1.50630
   582   Cu   20  dz2    Ryd( 6d)     0.00000       7.06586
   583   Cu   20  f(0)   Ryd( 4f)     0.00001       1.54935
   584   Cu   20  f(0)   Ryd( 5f)     0.00000       4.15764
   585   Cu   20  f(0)   Ryd( 6f)     0.00000      13.35520
   586   Cu   20  f(C1)  Ryd( 4f)     0.00001       1.49382
   587   Cu   20  f(C1)  Ryd( 5f)     0.00000       4.15493
   588   Cu   20  f(C1)  Ryd( 6f)     0.00000      13.35475
   589   Cu   20  f(S1)  Ryd( 4f)     0.00001       1.60044
   590   Cu   20  f(S1)  Ryd( 5f)     0.00000       4.16116
   591   Cu   20  f(S1)  Ryd( 6f)     0.00000      13.35529
   592   Cu   20  f(C2)  Ryd( 4f)     0.00001       1.55289
   593   Cu   20  f(C2)  Ryd( 5f)     0.00000       4.15792
   594   Cu   20  f(C2)  Ryd( 6f)     0.00000      13.35455
   595   Cu   20  f(S2)  Ryd( 4f)     0.00001       1.68059
   596   Cu   20  f(S2)  Ryd( 5f)     0.00000       4.16059
   597   Cu   20  f(S2)  Ryd( 6f)     0.00000      13.35153
   598   Cu   20  f(C3)  Ryd( 4f)     0.00003       1.70997
   599   Cu   20  f(C3)  Ryd( 5f)     0.00001       4.16352
   600   Cu   20  f(C3)  Ryd( 6f)     0.00000      13.35054
   601   Cu   20  f(S3)  Ryd( 4f)     0.00002       1.72682
   602   Cu   20  f(S3)  Ryd( 5f)     0.00001       4.16522
   603   Cu   20  f(S3)  Ryd( 6f)     0.00000      13.35203
   604   Cu   20  g(0)   Ryd( 5g)     0.00000       5.75502
   605   Cu   20  g(C1)  Ryd( 5g)     0.00000       5.75490
   606   Cu   20  g(S1)  Ryd( 5g)     0.00000       5.75722
   607   Cu   20  g(C2)  Ryd( 5g)     0.00000       5.75292
   608   Cu   20  g(S2)  Ryd( 5g)     0.00000       5.75582
   609   Cu   20  g(C3)  Ryd( 5g)     0.00000       5.75980
   610   Cu   20  g(S3)  Ryd( 5g)     0.00000       5.75460
   611   Cu   20  g(C4)  Ryd( 5g)     0.00000       5.75686
   612   Cu   20  g(S4)  Ryd( 5g)     0.00000       5.75538

 WARNING:  Population inversion found on atom  C    1
           Population inversion found on atom  N    3
           Population inversion found on atom  C    4
           Population inversion found on atom  C    5
           Population inversion found on atom  N    7
           Population inversion found on atom  H    8
           Population inversion found on atom  H    9
           Population inversion found on atom  H   10
           Population inversion found on atom  H   11
           Population inversion found on atom  C   12
           Population inversion found on atom  H   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  C   16
           Population inversion found on atom  H   17
           Population inversion found on atom  H   18
           Population inversion found on atom  H   19


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.38968      0.99969     1.59341    0.01723     2.61032
      O    2   -0.42816      0.99988     3.41388    0.01441     4.42816
      N    3   -0.34113      0.99965     2.83372    0.00775     3.84113
      C    4   -0.15192      0.99955     2.14071    0.01165     3.15192
      C    5    0.34738      0.99964     1.63524    0.01774     2.65262
      O    6   -0.42547      0.99989     3.40942    0.01617     4.42547
      N    7   -0.29007      0.99964     2.78229    0.00814     3.79007
      H    8    0.13111      0.00000     0.36761    0.00128     0.36889
      H    9    0.13115      0.00000     0.36793    0.00092     0.36885
      H   10    0.22493      0.00000     0.27344    0.00163     0.27507
      H   11    0.21764      0.00000     0.28078    0.00158     0.28236
      C   12   -0.19975      0.99963     2.19149    0.00863     3.19975
      H   13    0.12583      0.00000     0.37344    0.00073     0.37417
      H   14    0.12273      0.00000     0.37648    0.00079     0.37727
      H   15    0.11453      0.00000     0.38463    0.00084     0.38547
      C   16   -0.34893      0.99960     2.34240    0.00693     3.34893
      H   17    0.14618      0.00000     0.35314    0.00068     0.35382
      H   18    0.14043      0.00000     0.35884    0.00073     0.35957
      H   19    0.12397      0.00000     0.37525    0.00078     0.37603
     Cu   20    0.46988      8.99989     5.02785    0.00237    14.03012
 =======================================================================
   * Total *    0.50000     17.99707    30.88194    0.12099    49.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99707 ( 99.9837% of  18)
   Valence                   30.88194 ( 99.6192% of  31)
   Natural Minimal Basis     48.87901 ( 99.7531% of  49)
   Natural Rydberg Basis      0.12099 (  0.2469% of  49)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.41)2p( 1.18)3p( 0.01)
      O    2      [core]2S( 0.87)2p( 2.55)3d( 0.01)
      N    3      [core]2S( 0.65)2p( 2.19)
      C    4      [core]2S( 0.52)2p( 1.62)3p( 0.01)
      C    5      [core]2S( 0.40)2p( 1.23)4p( 0.01)
      O    6      [core]2S( 0.87)2p( 2.54)3d( 0.01)
      N    7      [core]2S( 0.65)2p( 2.14)
      H    8            1S( 0.37)
      H    9            1S( 0.37)
      H   10            1S( 0.27)
      H   11            1S( 0.28)
      C   12      [core]2S( 0.55)2p( 1.64)
      H   13            1S( 0.37)
      H   14            1S( 0.38)
      H   15            1S( 0.38)
      C   16      [core]2S( 0.57)2p( 1.78)
      H   17            1S( 0.35)
      H   18            1S( 0.36)
      H   19            1S( 0.38)
     Cu   20      [core]4S( 0.02)3d( 5.00)4p( 0.01)


 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    0.90    48.32444   0.67556     18  20   0  11     2      2    0.04
   2(2)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   3(3)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   4(4)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   5(5)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   6(6)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   7(7)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   8(8)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
   9(9)    0.90    48.16395   0.83605     18  21   0  10     2      2    0.03
  10(1)    0.80    48.20522   0.79478     18  19   0  12     0      2    0.04
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     17.99706 ( 99.984% of  18)
   Valence Lewis            30.20816 ( 97.446% of  31)
  ==================       ============================
   Total Lewis              48.20522 ( 98.378% of  49)
  -----------------------------------------------------
   Valence non-Lewis         0.73160 (  1.493% of  49)
   Rydberg non-Lewis         0.06318 (  0.129% of  49)
  ==================       ============================
   Total non-Lewis           0.79478 (  1.622% of  49)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (0.99705) BD ( 1) C   1 - O   2  
                ( 34.26%)   0.5854* C   1 s( 31.21%)p 2.20( 68.66%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5576 -0.0336 -0.0018 -0.0028
                                           -0.1007 -0.0092 -0.0002 -0.0010  0.7583
                                           -0.0409  0.0063 -0.0040 -0.3150  0.0180
                                           -0.0031  0.0034  0.0108  0.0014 -0.0007
                                           -0.0012  0.0035 -0.0007  0.0158 -0.0151
                                           -0.0016  0.0197 -0.0117 -0.0041  0.0021
                                           -0.0095 -0.0008  0.0064  0.0001 -0.0024
                                            0.0068 -0.0006 -0.0010 -0.0059
                ( 65.74%)   0.8108* O   2 s( 37.04%)p 1.69( 62.53%)d 0.01(  0.41%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6086 -0.0003 -0.0060 -0.0002
                                            0.0433  0.0017 -0.0024  0.0014 -0.7225
                                            0.0165 -0.0017  0.0008  0.3178 -0.0077
                                            0.0038 -0.0013  0.0015 -0.0056  0.0003
                                           -0.0004  0.0011 -0.0004 -0.0413 -0.0084
                                            0.0001 -0.0438 -0.0079  0.0002 -0.0162
                                           -0.0066  0.0003 -0.0058 -0.0011  0.0018
                                           -0.0080 -0.0003 -0.0026  0.0068
     2. (0.99597) BD ( 1) C   1 - N   3  
                ( 36.81%)   0.6067* C   1 s( 30.47%)p 2.28( 69.41%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001  0.5518 -0.0140 -0.0037  0.0031
                                           -0.6528  0.0108  0.0084  0.0066 -0.5139
                                            0.0237  0.0060  0.0036 -0.0551 -0.0051
                                            0.0015  0.0005 -0.0286  0.0001  0.0026
                                           -0.0003  0.0018 -0.0007 -0.0003  0.0027
                                            0.0009 -0.0033  0.0034  0.0002  0.0152
                                           -0.0009 -0.0008 -0.0005  0.0035  0.0033
                                           -0.0010  0.0007  0.0038 -0.0032
                ( 63.19%)   0.7949* N   3 s( 36.94%)p 1.70( 62.90%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.6077  0.0012  0.0006  0.0003
                                            0.5957 -0.0080 -0.0039 -0.0014  0.5230
                                            0.0032 -0.0039  0.0007  0.0203 -0.0084
                                           -0.0012 -0.0010  0.0332  0.0017  0.0000
                                            0.0015  0.0017 -0.0014 -0.0016  0.0011
                                            0.0012 -0.0035  0.0026 -0.0005 -0.0210
                                           -0.0012  0.0011 -0.0019 -0.0046 -0.0048
                                            0.0024 -0.0005 -0.0048  0.0052
     3. (0.99010) BD ( 1) C   1 - C  16  
                ( 52.37%)   0.7237* C   1 s( 38.40%)p 1.60( 61.57%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                           -0.0002  0.6190  0.0286  0.0028 -0.0004
                                            0.6701  0.0202  0.0007 -0.0028 -0.2246
                                           -0.0166 -0.0039  0.0006  0.3397  0.0121
                                            0.0024 -0.0019  0.0061 -0.0054 -0.0013
                                            0.0013  0.0091  0.0021 -0.0036 -0.0039
                                           -0.0011 -0.0032  0.0065  0.0013 -0.0050
                                           -0.0036 -0.0006 -0.0009  0.0004  0.0004
                                           -0.0003 -0.0006  0.0003 -0.0009
                ( 47.63%)   0.6901* C  16 s( 26.00%)p 2.84( 73.77%)d 0.01(  0.23%)
                                                  f 0.00(  0.00%)
                                            0.0004  0.5097  0.0149  0.0013  0.0008
                                           -0.7355  0.0155 -0.0012 -0.0004  0.2446
                                           -0.0074  0.0006 -0.0001 -0.3694  0.0090
                                           -0.0012  0.0001 -0.0205 -0.0006 -0.0003
                                            0.0304  0.0019 -0.0001 -0.0094 -0.0018
                                            0.0002  0.0282 -0.0009  0.0004 -0.0092
                                           -0.0021  0.0004 -0.0002  0.0006  0.0007
                                           -0.0037  0.0019 -0.0001  0.0024
     4. (0.99355) BD ( 1) N   3 - C   4  
                ( 61.82%)   0.7863* N   3 s( 33.51%)p 1.98( 66.37%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5789 -0.0070  0.0018 -0.0001
                                            0.6960 -0.0033 -0.0067 -0.0005 -0.1359
                                           -0.0210  0.0007 -0.0001  0.4004  0.0006
                                           -0.0010  0.0004  0.0121 -0.0003  0.0007
                                           -0.0229 -0.0015  0.0007  0.0111 -0.0020
                                           -0.0006 -0.0135 -0.0034  0.0004  0.0096
                                           -0.0018 -0.0007 -0.0060 -0.0006 -0.0008
                                            0.0066 -0.0028  0.0034 -0.0016
                ( 38.18%)   0.6179* C   4 s( 23.72%)p 3.21( 76.18%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.4853 -0.0403 -0.0002  0.0004
                                           -0.7276  0.0335  0.0059  0.0060  0.1545
                                           -0.0337 -0.0004 -0.0006 -0.4538  0.0136
                                           -0.0010  0.0037 -0.0014  0.0081  0.0002
                                           -0.0158 -0.0179  0.0016 -0.0017  0.0058
                                            0.0006 -0.0151 -0.0076 -0.0013  0.0001
                                            0.0004  0.0013  0.0000  0.0005 -0.0022
                                           -0.0035  0.0040  0.0008 -0.0017
     5. (0.99237) BD ( 1) N   3 - H  10  
                ( 72.85%)   0.8535* N   3 s( 29.29%)p 2.41( 70.62%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5412 -0.0056  0.0011 -0.0004
                                            0.0990  0.0034 -0.0011  0.0003 -0.7554
                                            0.0012 -0.0003  0.0013  0.3546 -0.0006
                                           -0.0004 -0.0006 -0.0062 -0.0007 -0.0008
                                            0.0063 -0.0012 -0.0007 -0.0203 -0.0030
                                            0.0001 -0.0166 -0.0060 -0.0003 -0.0074
                                           -0.0003  0.0008 -0.0055  0.0012  0.0021
                                           -0.0049 -0.0022  0.0010  0.0039
                ( 27.15%)   0.5211* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                            0.9991  0.0030 -0.0003 -0.0002  0.0015
                                           -0.0042  0.0005 -0.0373  0.0035  0.0050
                                            0.0172 -0.0036 -0.0016  0.0008  0.0001
                                            0.0026  0.0034  0.0010
     6. (0.98984) BD ( 1) C   4 - C   5  
                ( 50.50%)   0.7106* C   4 s( 26.84%)p 2.72( 72.98%)d 0.01(  0.18%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.5180  0.0064  0.0003  0.0007
                                           -0.6019  0.0079 -0.0002 -0.0013  0.3139
                                            0.0009  0.0016 -0.0002  0.5186  0.0009
                                            0.0030  0.0020 -0.0205  0.0007 -0.0006
                                           -0.0313 -0.0030  0.0011  0.0140  0.0030
                                           -0.0011  0.0113 -0.0002 -0.0003 -0.0005
                                            0.0024 -0.0010 -0.0001 -0.0010  0.0005
                                            0.0037 -0.0023  0.0028 -0.0008
                ( 49.50%)   0.7036* C   5 s( 35.23%)p 1.84( 64.73%)d 0.00(  0.05%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.5928  0.0301  0.0025  0.0010
                                            0.6124  0.0206 -0.0048 -0.0024 -0.3389
                                           -0.0128  0.0007 -0.0009 -0.3958 -0.0126
                                            0.0055  0.0010  0.0078 -0.0086 -0.0004
                                            0.0070 -0.0109 -0.0008  0.0037  0.0068
                                            0.0007  0.0009  0.0069  0.0002 -0.0028
                                           -0.0063  0.0011  0.0019 -0.0002  0.0001
                                           -0.0003  0.0020 -0.0004 -0.0019
     7. (0.98028) BD ( 1) C   4 - H   8  
                ( 62.92%)   0.7932* C   4 s( 23.82%)p 3.19( 76.08%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.4877  0.0177  0.0003  0.0005
                                           -0.1868 -0.0063 -0.0001  0.0002 -0.5819
                                           -0.0257 -0.0003 -0.0024  0.6216 -0.0103
                                            0.0046  0.0003 -0.0036 -0.0059  0.0013
                                            0.0041  0.0019  0.0004  0.0250  0.0053
                                           -0.0006  0.0162  0.0025 -0.0008  0.0042
                                           -0.0049 -0.0014 -0.0002 -0.0008 -0.0005
                                           -0.0049  0.0046 -0.0005 -0.0001
                ( 37.08%)   0.6090* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9997 -0.0018 -0.0003  0.0000  0.0001
                                           -0.0002  0.0024 -0.0212  0.0041  0.0029
                                            0.0045 -0.0126 -0.0011  0.0004 -0.0007
                                           -0.0017  0.0002 -0.0003
     8. (0.98829) BD ( 1) C   4 - H   9  
                ( 63.10%)   0.7943* C   4 s( 25.71%)p 2.89( 74.19%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5070  0.0094  0.0000  0.0000
                                            0.2637  0.0171 -0.0014 -0.0025  0.7325
                                            0.0167  0.0008  0.0014  0.3677 -0.0064
                                            0.0000 -0.0021 -0.0178 -0.0015 -0.0003
                                           -0.0085 -0.0003  0.0002 -0.0146 -0.0026
                                           -0.0018  0.0110  0.0062  0.0009  0.0090
                                            0.0015 -0.0016 -0.0004 -0.0004 -0.0030
                                           -0.0057  0.0041 -0.0028 -0.0022
                ( 36.90%)   0.6075* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0010  0.0002 -0.0002  0.0090
                                           -0.0010 -0.0016  0.0156 -0.0086 -0.0019
                                            0.0019 -0.0091  0.0005  0.0011 -0.0009
                                            0.0013 -0.0012 -0.0017
     9. (0.99680) BD ( 1) C   5 - O   6  
                ( 35.08%)   0.5923* C   5 s( 31.37%)p 2.18( 68.50%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5592 -0.0305 -0.0011 -0.0024
                                            0.1433 -0.0067 -0.0011  0.0007  0.6197
                                           -0.0275 -0.0041  0.0028  0.5276 -0.0346
                                           -0.0085  0.0009 -0.0046  0.0039  0.0015
                                           -0.0062  0.0010  0.0020 -0.0186  0.0212
                                            0.0016  0.0130 -0.0077 -0.0023 -0.0044
                                            0.0041  0.0000 -0.0038  0.0016  0.0062
                                           -0.0063  0.0050 -0.0051 -0.0012
                ( 64.92%)   0.8057* O   6 s( 35.25%)p 1.82( 64.30%)d 0.01(  0.44%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5937 -0.0017 -0.0058 -0.0001
                                           -0.1551  0.0032  0.0002 -0.0005 -0.5661
                                            0.0139  0.0005  0.0000 -0.5459  0.0152
                                           -0.0062  0.0026  0.0121  0.0062 -0.0002
                                            0.0123  0.0017 -0.0001  0.0553  0.0114
                                            0.0000 -0.0215 -0.0071  0.0001  0.0178
                                            0.0001  0.0003  0.0023 -0.0009 -0.0062
                                            0.0077 -0.0044  0.0037  0.0029
    10. (0.99574) BD ( 1) C   5 - N   7  
                ( 38.33%)   0.6191* C   5 s( 33.38%)p 1.99( 66.53%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5776 -0.0149 -0.0031  0.0010
                                           -0.7654  0.0283  0.0020  0.0109 -0.2637
                                            0.0120  0.0010  0.0015 -0.0941  0.0027
                                            0.0008 -0.0016 -0.0185 -0.0005  0.0019
                                           -0.0086 -0.0020  0.0018 -0.0008  0.0012
                                           -0.0012 -0.0154  0.0045  0.0014  0.0123
                                           -0.0016 -0.0011  0.0018  0.0031  0.0005
                                           -0.0008 -0.0029 -0.0003 -0.0045
                ( 61.67%)   0.7853* N   7 s( 36.98%)p 1.70( 62.81%)d 0.01(  0.20%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6081  0.0029 -0.0010  0.0002
                                            0.7324 -0.0063 -0.0059 -0.0013  0.2513
                                            0.0013 -0.0011  0.0015  0.1689 -0.0015
                                           -0.0001  0.0013  0.0262  0.0002  0.0000
                                            0.0129  0.0001  0.0007  0.0089  0.0017
                                           -0.0023  0.0254  0.0045 -0.0011 -0.0193
                                           -0.0022  0.0008 -0.0024 -0.0049 -0.0017
                                            0.0026  0.0060  0.0039  0.0050
    11. (0.98607) BD ( 2) C   5 - N   7  
                ( 24.25%)   0.4925* C   5 s(  0.02%)p99.99( 99.75%)d13.70(  0.21%)
                                                  f 1.10(  0.02%)
                                            0.0000  0.0092  0.0084  0.0007 -0.0015
                                           -0.1273 -0.0022  0.0014 -0.0014  0.6542
                                            0.0149  0.0174  0.0050 -0.7433 -0.0120
                                           -0.0142 -0.0027  0.0234 -0.0118  0.0037
                                           -0.0256  0.0177 -0.0034 -0.0018  0.0074
                                           -0.0009 -0.0024  0.0145 -0.0012  0.0006
                                            0.0138 -0.0005 -0.0006 -0.0014 -0.0089
                                           -0.0078 -0.0030 -0.0041  0.0020
                ( 75.75%)   0.8703* N   7 s(  0.05%)p99.99( 99.83%)d 1.80(  0.10%)
                                                  f 0.36(  0.02%)
                                            0.0000 -0.0230 -0.0015 -0.0014 -0.0003
                                           -0.0365 -0.0020 -0.0010  0.0005  0.6636
                                           -0.0012  0.0065  0.0007 -0.7460  0.0000
                                           -0.0060 -0.0007  0.0180 -0.0013  0.0003
                                           -0.0232  0.0036 -0.0008 -0.0061  0.0012
                                            0.0002 -0.0060  0.0007  0.0000  0.0020
                                           -0.0015 -0.0002  0.0007 -0.0027 -0.0083
                                           -0.0091 -0.0022 -0.0036  0.0038
    12. (0.99124) BD ( 1) N   7 - H  11  
                ( 72.11%)   0.8492* N   7 s( 27.99%)p 2.57( 71.88%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5290  0.0086 -0.0006  0.0005
                                            0.0939 -0.0152  0.0018 -0.0002  0.6236
                                           -0.0005 -0.0011 -0.0013  0.5665  0.0035
                                           -0.0020 -0.0017  0.0035 -0.0030  0.0004
                                            0.0032 -0.0038  0.0005 -0.0292 -0.0036
                                            0.0004  0.0105  0.0039  0.0010 -0.0113
                                           -0.0001 -0.0006 -0.0056  0.0011  0.0056
                                           -0.0042  0.0028 -0.0023  0.0012
                ( 27.89%)   0.5281* H  11 s( 99.84%)p 0.00(  0.15%)d 0.00(  0.00%)
                                           -0.9992 -0.0029  0.0004 -0.0002  0.0008
                                            0.0003 -0.0023  0.0257 -0.0047 -0.0037
                                            0.0284 -0.0045 -0.0034  0.0016  0.0015
                                            0.0028 -0.0028  0.0014
    13. (0.99486) BD ( 1) N   7 - C  12  
                ( 65.55%)   0.8096* N   7 s( 34.82%)p 1.87( 65.10%)d 0.00(  0.07%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5900 -0.0081 -0.0002 -0.0003
                                            0.6720 -0.0133 -0.0037  0.0017 -0.3260
                                           -0.0155  0.0040 -0.0007 -0.3043 -0.0127
                                            0.0018 -0.0012  0.0133  0.0035 -0.0003
                                            0.0069  0.0035 -0.0003 -0.0169  0.0021
                                            0.0010 -0.0065 -0.0016  0.0005  0.0113
                                           -0.0011 -0.0005  0.0041 -0.0021  0.0000
                                           -0.0015  0.0046  0.0027 -0.0047
                ( 34.45%)   0.5869* C  12 s( 22.26%)p 3.48( 77.55%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.4699 -0.0419 -0.0012  0.0003
                                           -0.7339  0.0349 -0.0030  0.0062  0.3717
                                           -0.0346 -0.0006 -0.0011  0.3095 -0.0233
                                            0.0005 -0.0020  0.0224  0.0092 -0.0004
                                            0.0205  0.0074 -0.0011 -0.0109 -0.0041
                                            0.0008 -0.0210 -0.0048  0.0014  0.0144
                                            0.0036 -0.0009 -0.0032 -0.0006 -0.0005
                                           -0.0003 -0.0002 -0.0005  0.0030
    14. (0.99366) BD ( 1) C  12 - H  13  
                ( 62.47%)   0.7904* C  12 s( 25.53%)p 2.91( 74.32%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5052 -0.0047  0.0008  0.0002
                                           -0.6691 -0.0022 -0.0003  0.0009 -0.4889
                                           -0.0155  0.0012 -0.0009 -0.2371 -0.0109
                                            0.0008 -0.0005  0.0280 -0.0013  0.0007
                                            0.0151 -0.0003  0.0000  0.0156 -0.0025
                                           -0.0008  0.0015 -0.0019  0.0020 -0.0121
                                            0.0019 -0.0006  0.0048  0.0007  0.0011
                                           -0.0003 -0.0023  0.0033 -0.0049
                ( 37.53%)   0.6126* H  13 s( 99.92%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9996  0.0001  0.0002  0.0002 -0.0124
                                            0.0088 -0.0004 -0.0190  0.0015  0.0013
                                           -0.0122 -0.0006  0.0009 -0.0033 -0.0017
                                           -0.0015 -0.0001  0.0014
    15. (0.99255) BD ( 1) C  12 - H  14  
                ( 62.25%)   0.7890* C  12 s( 26.07%)p 2.83( 73.79%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5105 -0.0091 -0.0008 -0.0001
                                            0.0550  0.0184 -0.0026  0.0009  0.0366
                                           -0.0041 -0.0003 -0.0009  0.8562  0.0083
                                            0.0009  0.0016 -0.0001  0.0018 -0.0002
                                            0.0109  0.0002 -0.0016  0.0008 -0.0012
                                            0.0005  0.0021 -0.0011 -0.0005  0.0347
                                           -0.0018  0.0004  0.0071  0.0024 -0.0002
                                            0.0003  0.0008  0.0007 -0.0020
                ( 37.75%)   0.6144* H  14 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9997  0.0003  0.0001  0.0000  0.0092
                                            0.0040 -0.0016 -0.0002 -0.0013  0.0004
                                            0.0224 -0.0085 -0.0010  0.0002 -0.0009
                                            0.0003  0.0001 -0.0038
    16. (0.99145) BD ( 1) C  12 - H  15  
                ( 61.43%)   0.7838* C  12 s( 26.30%)p 2.80( 73.55%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5128 -0.0082 -0.0008  0.0000
                                           -0.0690  0.0173 -0.0026  0.0003  0.7862
                                            0.0048 -0.0002  0.0014 -0.3348 -0.0102
                                            0.0006 -0.0022  0.0008  0.0012 -0.0015
                                           -0.0014  0.0019  0.0006 -0.0265  0.0015
                                            0.0004 -0.0257  0.0014 -0.0008 -0.0087
                                            0.0019 -0.0007  0.0044 -0.0001  0.0004
                                            0.0038  0.0004  0.0001 -0.0050
                ( 38.57%)   0.6210* H  15 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                            0.9996  0.0009  0.0001  0.0000  0.0075
                                            0.0042 -0.0014  0.0218 -0.0094 -0.0005
                                           -0.0126  0.0025  0.0009  0.0003 -0.0001
                                            0.0029  0.0028  0.0006
    17. (0.97689) BD ( 1) C  16 - H  17  
                ( 63.95%)   0.7997* C  16 s( 24.18%)p 3.13( 75.69%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4917 -0.0044 -0.0004 -0.0003
                                            0.6290 -0.0076 -0.0012 -0.0002 -0.0349
                                            0.0059  0.0002 -0.0008 -0.5998 -0.0152
                                           -0.0017 -0.0003 -0.0002  0.0001  0.0002
                                           -0.0261 -0.0049 -0.0006 -0.0031  0.0007
                                            0.0009  0.0118 -0.0004  0.0011  0.0212
                                           -0.0008 -0.0016  0.0005  0.0024  0.0017
                                           -0.0061  0.0019  0.0008  0.0005
                ( 36.05%)   0.6004* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0005  0.0002  0.0001  0.0093
                                           -0.0052 -0.0014  0.0015  0.0012  0.0001
                                           -0.0191 -0.0010  0.0015  0.0003  0.0033
                                           -0.0001 -0.0020 -0.0008
    18. (0.98135) BD ( 1) C  16 - H  18  
                ( 63.54%)   0.7971* C  16 s( 24.47%)p 3.08( 75.40%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4946 -0.0036 -0.0008 -0.0003
                                            0.2266 -0.0126 -0.0023 -0.0003  0.5752
                                            0.0134  0.0003 -0.0005  0.6094 -0.0014
                                           -0.0004  0.0009  0.0004  0.0022  0.0020
                                            0.0046  0.0001  0.0009  0.0314  0.0011
                                            0.0005 -0.0168 -0.0025  0.0011  0.0009
                                            0.0028  0.0007 -0.0008  0.0033  0.0022
                                           -0.0051  0.0032 -0.0006  0.0010
                ( 36.46%)   0.6038* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0006  0.0002  0.0001 -0.0030
                                           -0.0051 -0.0008  0.0179  0.0004 -0.0015
                                            0.0121 -0.0026 -0.0019 -0.0008 -0.0014
                                           -0.0030  0.0011 -0.0008
    19. (0.99099) BD ( 1) C  16 - H  19  
                ( 62.20%)   0.7887* C  16 s( 25.34%)p 2.94( 74.50%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0002 -0.5034  0.0023  0.0001  0.0002
                                            0.0926  0.0204 -0.0006 -0.0002  0.7784
                                            0.0038 -0.0014 -0.0006 -0.3607  0.0061
                                           -0.0004  0.0000 -0.0189 -0.0007  0.0027
                                            0.0049  0.0019 -0.0005  0.0206 -0.0006
                                            0.0018  0.0197  0.0023  0.0018  0.0158
                                           -0.0019 -0.0006  0.0016 -0.0018 -0.0013
                                            0.0061 -0.0018 -0.0002 -0.0030
                ( 37.80%)   0.6148* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0002 -0.0002 -0.0002  0.0150
                                            0.0036 -0.0011  0.0169 -0.0069 -0.0026
                                           -0.0034  0.0049  0.0008  0.0004  0.0001
                                           -0.0029 -0.0023 -0.0011
    20. (0.99968) CR ( 1) C   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    21. (0.99988) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000  0.0003
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    22. (0.99965) CR ( 1) N   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    23. (0.99955) CR ( 1) C   4           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    24. (0.99964) CR ( 1) C   5           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    25. (0.99989) CR ( 1) O   6           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000  0.0003
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    26. (0.99964) CR ( 1) N   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    27. (0.99963) CR ( 1) C  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    28. (0.99959) CR ( 1) C  16           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0003  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    29. (1.00000) CR ( 1)Cu  20           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    30. (1.00000) CR ( 2)Cu  20           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    31. (0.99996) CR ( 3)Cu  20           s(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    32. (1.00000) CR ( 4)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    33. (0.99998) CR ( 5)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    34. (1.00000) CR ( 6)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    35. (0.99997) CR ( 7)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    36. (1.00000) CR ( 8)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  1.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    37. (0.99999) CR ( 9)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    38. (0.33528) LP*( 1) C   1           s(  0.01%)p 1.00( 99.85%)d 0.00(  0.12%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.0041  0.0058 -0.0006 -0.0011
                                           -0.3344 -0.0057 -0.0023 -0.0022  0.3262
                                            0.0113  0.0016  0.0054  0.8832  0.0028
                                           -0.0008  0.0127  0.0083  0.0000  0.0008
                                            0.0070 -0.0079  0.0018 -0.0181 -0.0118
                                            0.0009  0.0012  0.0051 -0.0011  0.0226
                                            0.0020  0.0017 -0.0059  0.0051 -0.0101
                                           -0.0027  0.0064 -0.0003 -0.0031
    39. (0.98718) LP ( 1) O   2           s( 62.48%)p 0.60( 37.39%)d 0.00(  0.13%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.7904  0.0017  0.0038  0.0002
                                            0.0374 -0.0123  0.0003 -0.0013  0.5744
                                           -0.0039  0.0019  0.0036 -0.2058  0.0090
                                           -0.0024 -0.0009 -0.0160  0.0045 -0.0002
                                           -0.0028 -0.0008 -0.0003  0.0198  0.0000
                                            0.0003  0.0248  0.0024  0.0007  0.0020
                                            0.0019 -0.0002  0.0022  0.0006 -0.0010
                                            0.0026 -0.0009  0.0007 -0.0022
    40. (0.95108) LP ( 2) O   2           s(  0.40%)p99.99( 99.27%)d 0.79(  0.32%)
                                                  f 0.02(  0.01%)
                                           -0.0001  0.0631 -0.0068 -0.0002  0.0001
                                           -0.9634 -0.0100  0.0064 -0.0002 -0.1059
                                            0.0086  0.0019  0.0007 -0.2304 -0.0023
                                            0.0001  0.0006  0.0452 -0.0025 -0.0005
                                           -0.0243  0.0041 -0.0001  0.0095 -0.0011
                                            0.0000  0.0036 -0.0021  0.0003 -0.0198
                                            0.0042 -0.0001 -0.0003  0.0020  0.0010
                                            0.0019  0.0052  0.0052  0.0032
    41. (0.82822) LP ( 3) O   2           s(  0.04%)p99.99( 99.57%)d10.42(  0.38%)
                                                  f 0.34(  0.01%)
                                            0.0002  0.0183  0.0056 -0.0001 -0.0001
                                            0.2550 -0.0007  0.0011  0.0002 -0.3627
                                           -0.0041  0.0009  0.0004 -0.8938  0.0121
                                           -0.0029  0.0018 -0.0080 -0.0022  0.0001
                                            0.0164 -0.0031  0.0001  0.0391  0.0001
                                           -0.0002 -0.0227  0.0024 -0.0001 -0.0379
                                            0.0016  0.0001  0.0026  0.0002  0.0096
                                            0.0030  0.0009 -0.0034  0.0020
    42. (0.85324) LP ( 1) N   3           s(  0.11%)p99.99( 99.83%)d 0.39(  0.04%)
                                                  f 0.19(  0.02%)
                                            0.0001  0.0328 -0.0005 -0.0013  0.0000
                                           -0.3863 -0.0034 -0.0017 -0.0021  0.3692
                                            0.0019  0.0019  0.0012  0.8442  0.0015
                                            0.0076  0.0010 -0.0013  0.0006 -0.0001
                                            0.0103 -0.0024  0.0004  0.0131 -0.0031
                                            0.0006 -0.0109  0.0024 -0.0003 -0.0009
                                            0.0010  0.0002 -0.0051  0.0071 -0.0067
                                           -0.0008  0.0082 -0.0020 -0.0031
    43. (0.98685) LP ( 1) O   6           s( 64.28%)p 0.55( 35.57%)d 0.00(  0.15%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.8017  0.0019  0.0035  0.0001
                                            0.0356  0.0060  0.0012  0.0012  0.4313
                                            0.0023  0.0004  0.0034  0.4098 -0.0197
                                            0.0041  0.0011  0.0086 -0.0034  0.0002
                                           -0.0077 -0.0010 -0.0005 -0.0328  0.0006
                                           -0.0005  0.0051  0.0038  0.0002 -0.0145
                                            0.0018 -0.0001 -0.0002 -0.0002  0.0024
                                           -0.0026  0.0005 -0.0016 -0.0012
    44. (0.95271) LP ( 2) O   6           s(  0.41%)p99.99( 99.22%)d 0.90(  0.36%)
                                                  f 0.02(  0.01%)
                                           -0.0001  0.0634 -0.0057 -0.0011  0.0002
                                            0.9745  0.0040 -0.0069 -0.0003 -0.0027
                                            0.0111  0.0006  0.0008 -0.2059 -0.0051
                                            0.0027 -0.0006 -0.0261 -0.0017  0.0006
                                           -0.0520  0.0063  0.0000  0.0021  0.0015
                                           -0.0002 -0.0075 -0.0001  0.0002  0.0121
                                           -0.0002 -0.0002 -0.0006  0.0026 -0.0022
                                            0.0011  0.0046 -0.0050  0.0037
    45. (0.83208) LP ( 3) O   6           s(  0.03%)p99.99( 99.54%)d14.76(  0.42%)
                                                  f 0.38(  0.01%)
                                            0.0002  0.0129  0.0110 -0.0006 -0.0001
                                            0.1447 -0.0079 -0.0001 -0.0013 -0.6985
                                           -0.0062  0.0004  0.0001  0.6975  0.0025
                                            0.0048 -0.0010 -0.0130  0.0043 -0.0002
                                           -0.0054 -0.0026  0.0003  0.0197 -0.0064
                                            0.0004 -0.0198 -0.0027  0.0003 -0.0565
                                            0.0014  0.0002  0.0054  0.0020  0.0060
                                            0.0019  0.0031  0.0026  0.0047
    46. (0.99991) LP ( 1)Cu  20           s(  0.01%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0095  0.0003
                                            0.0003  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0014 -0.0004  0.0010
                                            0.0000  0.0000  0.0000  0.0000 -0.0023
                                           -0.0002 -0.0004  0.0000  0.0000  0.0000
                                            0.0000 -0.0014 -0.0010 -0.0001  0.0000
                                            0.0000  0.3185 -0.0011 -0.0007  0.0000
                                            0.7218 -0.0015  0.0000  0.0001 -0.2235
                                            0.0004  0.0005  0.0001  0.4701 -0.0003
                                           -0.0001  0.0000 -0.3264  0.0014  0.0000
                                            0.0000  0.0007  0.0005  0.0000 -0.0006
                                           -0.0005  0.0000  0.0000 -0.0002  0.0000
                                           -0.0006  0.0000  0.0000  0.0003  0.0009
                                            0.0000 -0.0006 -0.0007  0.0000  0.0002
                                            0.0006  0.0001  0.0002 -0.0001  0.0001
                                           -0.0001  0.0000 -0.0002 -0.0002  0.0000
                                           -0.0001
    47. (0.99990) LP ( 2)Cu  20           s(  0.01%)p 0.14(  0.00%)d99.99( 99.98%)
                                                  f 0.04(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0118  0.0024
                                            0.0017 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0014 -0.0014 -0.0005
                                            0.0000  0.0000  0.0000  0.0000  0.0003
                                           -0.0020 -0.0015  0.0000  0.0000  0.0000
                                            0.0000 -0.0023 -0.0021 -0.0003  0.0001
                                            0.0000 -0.3436  0.0002  0.0004  0.0000
                                            0.0855  0.0002 -0.0001  0.0000 -0.5282
                                            0.0000  0.0001  0.0000  0.3334  0.0004
                                           -0.0006 -0.0001  0.6959 -0.0013 -0.0001
                                            0.0001 -0.0007  0.0001  0.0000 -0.0004
                                            0.0001  0.0000  0.0011  0.0015  0.0001
                                            0.0000  0.0005  0.0000  0.0007  0.0003
                                            0.0000 -0.0002  0.0006  0.0000  0.0004
                                            0.0005  0.0001 -0.0002 -0.0002  0.0001
                                           -0.0002  0.0003 -0.0001  0.0001  0.0001
                                            0.0001
    48. (0.99985) LP ( 3)Cu  20           s(  0.01%)p 0.27(  0.00%)d99.99( 99.99%)
                                                  f 0.06(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0104  0.0010
                                            0.0013 -0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0001  0.0013  0.0004
                                            0.0000  0.0000  0.0000  0.0000 -0.0040
                                           -0.0029 -0.0014  0.0000  0.0000  0.0000
                                            0.0000  0.0003  0.0008  0.0007 -0.0001
                                            0.0000  0.3601 -0.0002 -0.0004 -0.0001
                                           -0.3512  0.0020  0.0004  0.0000  0.4649
                                           -0.0002 -0.0004  0.0000  0.6861 -0.0009
                                           -0.0011 -0.0001  0.2450  0.0002 -0.0003
                                            0.0000 -0.0004 -0.0007  0.0000  0.0003
                                            0.0000  0.0000 -0.0003  0.0004  0.0000
                                           -0.0007 -0.0010 -0.0001 -0.0010 -0.0006
                                            0.0000 -0.0009 -0.0006  0.0000  0.0003
                                            0.0011  0.0001 -0.0001  0.0001 -0.0002
                                           -0.0001 -0.0002 -0.0001  0.0000 -0.0001
                                            0.0000
    49. (0.99950) LP ( 4)Cu  20           s(  0.07%)p 0.12(  0.01%)d99.99( 99.93%)
                                                  f 0.01(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0257  0.0004
                                            0.0009  0.0005  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0037  0.0007  0.0014
                                            0.0001  0.0000  0.0000  0.0000 -0.0059
                                           -0.0002 -0.0001 -0.0001  0.0000  0.0000
                                            0.0000 -0.0049 -0.0008  0.0006 -0.0001
                                            0.0000  0.4396 -0.0005 -0.0012  0.0000
                                            0.4385 -0.0010  0.0000  0.0001  0.2984
                                            0.0005  0.0005  0.0001 -0.4198  0.0010
                                            0.0009  0.0000  0.5904 -0.0012  0.0000
                                            0.0002 -0.0009 -0.0005 -0.0001 -0.0006
                                           -0.0007  0.0000 -0.0002  0.0006  0.0000
                                           -0.0001 -0.0002  0.0000 -0.0003  0.0005
                                            0.0000  0.0002 -0.0007  0.0000 -0.0003
                                           -0.0010  0.0001 -0.0002 -0.0003  0.0000
                                            0.0000 -0.0002 -0.0001 -0.0001  0.0002
                                            0.0002
    50. (0.99859) LP ( 5)Cu  20           s(  0.09%)p 0.23(  0.02%)d99.99( 99.89%)
                                                  f 0.01(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0302 -0.0002
                                            0.0007  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0114 -0.0024 -0.0023
                                           -0.0001  0.0000  0.0000  0.0000 -0.0067
                                           -0.0002 -0.0010  0.0000  0.0000  0.0000
                                            0.0000  0.0046  0.0003  0.0020  0.0000
                                            0.0000 -0.6763  0.0017  0.0027  0.0000
                                            0.3941 -0.0003 -0.0001  0.0001  0.6044
                                           -0.0008 -0.0014  0.0001  0.1443 -0.0005
                                           -0.0006  0.0001  0.0067  0.0000  0.0006
                                            0.0002  0.0008 -0.0010  0.0001 -0.0008
                                            0.0002  0.0000 -0.0007 -0.0004  0.0000
                                           -0.0004 -0.0010  0.0000 -0.0003  0.0010
                                            0.0000 -0.0007  0.0016 -0.0001  0.0002
                                            0.0005  0.0000  0.0001 -0.0002 -0.0005
                                           -0.0001  0.0001 -0.0004  0.0001  0.0001
                                            0.0002
    51. (0.02498) LP*( 6)Cu  20           s( 84.74%)p 0.18( 14.86%)d 0.00(  0.32%)
                                                  f 0.00(  0.08%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.9204 -0.0120
                                           -0.0049 -0.0050  0.0005  0.0000  0.0000
                                            0.0000  0.0000  0.0006 -0.0103 -0.0013
                                            0.0008  0.0001  0.0000  0.0000 -0.3839
                                           -0.0292 -0.0089 -0.0002  0.0002  0.0000
                                            0.0000  0.0056  0.0122  0.0072 -0.0011
                                            0.0000  0.0058 -0.0148 -0.0045 -0.0033
                                           -0.0274  0.0031 -0.0027  0.0026 -0.0236
                                            0.0198  0.0007  0.0031 -0.0093  0.0180
                                           -0.0043  0.0021 -0.0226  0.0137 -0.0058
                                            0.0030  0.0091 -0.0015 -0.0001 -0.0019
                                           -0.0003 -0.0001 -0.0178  0.0038 -0.0005
                                            0.0079 -0.0016 -0.0002 -0.0103  0.0049
                                            0.0000 -0.0113  0.0021  0.0001  0.0048
                                           -0.0021  0.0001 -0.0009 -0.0008 -0.0011
                                           -0.0004  0.0004 -0.0013 -0.0005  0.0014
                                            0.0017
    52. (0.00378) LP*( 7)Cu  20           s(  0.42%)p99.99( 97.81%)d 2.68(  1.13%)
                                                  f 1.52(  0.64%)g 0.01(  0.00%)
                                            0.0000  0.0000  0.0000  0.0507  0.0394
                                            0.0081 -0.0044  0.0005  0.0000  0.0000
                                            0.0000  0.0000 -0.9266 -0.0387  0.0006
                                            0.0024 -0.0003  0.0000  0.0000  0.1375
                                           -0.0479 -0.0155  0.0028  0.0001  0.0000
                                            0.0000  0.3092  0.0310  0.0038 -0.0027
                                            0.0002  0.0107 -0.0565  0.0531 -0.0066
                                           -0.0038  0.0274 -0.0039  0.0004 -0.0056
                                            0.0351 -0.0168  0.0050 -0.0050  0.0468
                                           -0.0012  0.0057  0.0018 -0.0165  0.0148
                                            0.0029  0.0284 -0.0102  0.0003 -0.0312
                                            0.0086 -0.0008  0.0104 -0.0023  0.0000
                                            0.0110 -0.0006 -0.0004 -0.0104  0.0023
                                            0.0004 -0.0520  0.0171 -0.0011 -0.0326
                                            0.0039  0.0006  0.0007 -0.0006 -0.0029
                                           -0.0001  0.0030 -0.0013  0.0008 -0.0016
                                            0.0017
    53. (0.00150) LP*( 8)Cu  20           s( 18.10%)p 4.37( 79.05%)d 0.14(  2.59%)
                                                  f 0.01(  0.26%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.2368  0.3509
                                            0.0390  0.0179  0.0007  0.0000  0.0000
                                            0.0000  0.0000  0.0492 -0.1788  0.0238
                                            0.0002  0.0000  0.0000  0.0000  0.6015
                                           -0.5266 -0.0114 -0.0012  0.0000  0.0000
                                            0.0000 -0.3395 -0.0016  0.0320  0.0004
                                            0.0000 -0.0001  0.0121 -0.0060 -0.0043
                                           -0.0034  0.1287 -0.0227 -0.0084  0.0003
                                            0.0604  0.0152  0.0016 -0.0023  0.0139
                                           -0.0105 -0.0002 -0.0070 -0.0642 -0.0120
                                            0.0029  0.0078  0.0008  0.0001 -0.0125
                                            0.0068 -0.0009  0.0003  0.0160 -0.0019
                                            0.0081  0.0069 -0.0009 -0.0186 -0.0057
                                            0.0006 -0.0283  0.0041 -0.0013 -0.0278
                                           -0.0016  0.0000 -0.0010 -0.0007 -0.0016
                                           -0.0006  0.0029 -0.0011  0.0001 -0.0014
                                            0.0022
    54. (0.00087) LP*( 9)Cu  20           s(  6.05%)p15.03( 90.88%)d 0.40(  2.40%)
                                                  f 0.11(  0.68%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0542  0.2363
                                           -0.0397 -0.0110  0.0017  0.0000  0.0000
                                            0.0000  0.0000  0.3046  0.2302 -0.0437
                                           -0.0007  0.0002  0.0000  0.0000  0.1400
                                           -0.2338 -0.0366 -0.0014  0.0002  0.0000
                                            0.0000  0.8228 -0.0710 -0.0592 -0.0035
                                            0.0001  0.0010  0.0320 -0.0255 -0.0015
                                            0.0025  0.0819 -0.0014 -0.0008 -0.0011
                                           -0.0962 -0.0283 -0.0003 -0.0010  0.0644
                                           -0.0089 -0.0001  0.0009 -0.0286 -0.0216
                                           -0.0019  0.0019 -0.0117  0.0011  0.0032
                                           -0.0102  0.0012  0.0177  0.0061 -0.0012
                                           -0.0222 -0.0131  0.0012 -0.0358 -0.0045
                                            0.0015  0.0646  0.0031 -0.0001 -0.0006
                                           -0.0034  0.0003  0.0006 -0.0007 -0.0006
                                            0.0004 -0.0009 -0.0027  0.0006  0.0011
                                           -0.0031
    55. (0.00638) RY*( 1) C   1           s( 10.63%)p 8.14( 86.51%)d 0.25(  2.68%)
                                                  f 0.02(  0.17%)
                                            0.0000  0.0273  0.3237 -0.0286  0.0010
                                            0.0160 -0.1269  0.0182 -0.0001  0.0392
                                            0.8222 -0.0250 -0.0368 -0.0204 -0.4104
                                            0.0058  0.0052  0.0532  0.0247  0.0089
                                           -0.0033  0.0029 -0.0021  0.0279  0.0600
                                           -0.0067  0.1110  0.0791  0.0096  0.0129
                                            0.0063 -0.0017 -0.0237 -0.0050  0.0067
                                           -0.0199  0.0145  0.0103  0.0184
    56. (0.00262) RY*( 2) C   1           s(  2.39%)p 2.50(  5.99%)d37.78( 90.35%)
                                                  f 0.53(  1.27%)
                                            0.0000  0.0102  0.1449  0.0529 -0.0045
                                           -0.0268 -0.1632 -0.0098 -0.0565 -0.0209
                                           -0.1344 -0.0085 -0.0124 -0.0003 -0.0970
                                           -0.0251 -0.0213  0.7910  0.1746 -0.0272
                                           -0.2719 -0.0696  0.0160  0.0257 -0.0908
                                           -0.0199 -0.2382 -0.1193  0.0038 -0.2839
                                           -0.0822 -0.0022  0.0039 -0.0016  0.0328
                                           -0.0254  0.0772  0.0541  0.0460
    57. (0.00196) RY*( 3) C   1           s(  0.04%)p99.99( 82.44%)d99.99( 17.35%)
                                                  f 5.05(  0.18%)
                                            0.0000  0.0061 -0.0087  0.0150 -0.0049
                                            0.0061 -0.8514 -0.0394 -0.0228 -0.0247
                                           -0.2366  0.0714 -0.0165  0.0140 -0.1718
                                           -0.0654  0.0382 -0.1294  0.0011 -0.0024
                                            0.1973 -0.0462  0.0167  0.2875  0.0030
                                            0.0069  0.1564  0.0678 -0.0211 -0.0242
                                            0.0504 -0.0004 -0.0125 -0.0016  0.0118
                                            0.0369 -0.0080  0.0035 -0.0094
    58. (0.00124) RY*( 4) C   1           s(  1.22%)p 6.49(  7.93%)d73.83( 90.28%)
                                                  f 0.46(  0.56%)
                                            0.0000 -0.0005  0.1072 -0.0258 -0.0078
                                           -0.0098  0.1843  0.0349 -0.0149  0.0155
                                            0.0905 -0.1130  0.0777  0.0061  0.1098
                                           -0.0207  0.0637 -0.1344  0.0940  0.0071
                                            0.3219 -0.0049  0.0433  0.6129 -0.1313
                                            0.0510 -0.4835  0.1501 -0.0228 -0.3373
                                            0.0648  0.0047 -0.0171  0.0163  0.0495
                                            0.0154  0.0272 -0.0397  0.0084
    59. (0.00055) RY*( 5) C   1           s( 32.64%)p 0.45( 14.65%)d 1.59( 52.02%)
                                                  f 0.02(  0.69%)
                                            0.0000  0.0078  0.5711 -0.0015  0.0131
                                           -0.0127 -0.1813  0.0193  0.0483  0.0206
                                           -0.1261 -0.2049  0.0321 -0.0260  0.2123
                                            0.0756 -0.0030 -0.1751 -0.0323 -0.0156
                                           -0.1348 -0.2728  0.0233 -0.2606  0.1687
                                            0.0181 -0.3807  0.2833  0.0423  0.2424
                                           -0.1066  0.0356  0.0211 -0.0161  0.0047
                                           -0.0288  0.0669  0.0121  0.0267
    60. (0.00043) RY*( 6) C   1           s(  3.14%)p 2.37(  7.45%)d28.35( 89.09%)
                                                  f 0.10(  0.32%)
                                            0.0000  0.0041  0.1772  0.0047 -0.0009
                                           -0.0111 -0.0214 -0.0013  0.0243  0.0168
                                           -0.1468 -0.0771 -0.0200  0.0096 -0.1528
                                            0.1352 -0.0587 -0.2439  0.3192 -0.0334
                                           -0.2924  0.5585 -0.0412 -0.0468  0.2716
                                            0.0006 -0.0822 -0.1234  0.0510 -0.2010
                                            0.4318 -0.0429  0.0214  0.0037 -0.0012
                                            0.0112  0.0209  0.0353  0.0296
    61. (0.00024) RY*( 7) C   1           s( 27.89%)p 0.74( 20.62%)d 1.78( 49.55%)
                                                  f 0.07(  1.94%)
                                            0.0000 -0.0079  0.5138 -0.0908 -0.0816
                                           -0.0232 -0.0483 -0.0010 -0.1006 -0.0094
                                            0.0141 -0.0174 -0.0767 -0.0081  0.4209
                                            0.0943 -0.0261 -0.0185 -0.1677 -0.0396
                                            0.0670  0.1810 -0.0116 -0.0031 -0.4189
                                           -0.0235  0.3583 -0.2933 -0.0188 -0.1930
                                            0.0042  0.0100 -0.0308  0.0209  0.0190
                                           -0.0607 -0.0724 -0.0911 -0.0211
    62. (0.00013) RY*( 8) C   1           s( 12.94%)p 5.24( 67.82%)d 1.43( 18.52%)
                                                  f 0.06(  0.72%)
                                            0.0000 -0.0030  0.3444 -0.0146 -0.1029
                                           -0.0150  0.2922  0.0514  0.0847  0.0025
                                           -0.3957 -0.1061 -0.1096 -0.0045 -0.6314
                                           -0.0599  0.0251  0.0006 -0.1395 -0.0125
                                            0.2788 -0.0024  0.0091  0.0592 -0.0471
                                           -0.0241  0.0405 -0.1930 -0.0431  0.1527
                                           -0.1318  0.0071 -0.0064  0.0059 -0.0824
                                           -0.0042 -0.0097  0.0059  0.0124
    63. (0.00010) RY*( 9) C   1           s( 11.69%)p 1.76( 20.54%)d 5.59( 65.38%)
                                                  f 0.20(  2.39%)
    64. (0.00006) RY*(10) C   1           s(  2.79%)p 4.80( 13.40%)d29.88( 83.42%)
                                                  f 0.14(  0.39%)
    65. (0.00002) RY*(11) C   1           s(  8.74%)p 3.88( 33.90%)d 5.64( 49.30%)
                                                  f 0.92(  8.06%)
    66. (0.00003) RY*(12) C   1           s(  6.55%)p 3.89( 25.53%)d 9.64( 63.20%)
                                                  f 0.72(  4.72%)
    67. (0.00001) RY*(13) C   1           s(  1.01%)p75.21( 75.83%)d22.29( 22.47%)
                                                  f 0.68(  0.68%)
    68. (0.00001) RY*(14) C   1           s(  0.65%)p 3.82(  2.48%)d99.99( 96.62%)
                                                  f 0.39(  0.25%)
    69. (0.00000) RY*(15) C   1           s(  0.09%)p 3.49(  0.30%)d99.99( 99.56%)
                                                  f 0.66(  0.06%)
    70. (0.00000) RY*(16) C   1           s(  0.45%)p19.40(  8.72%)d99.99( 90.41%)
                                                  f 0.94(  0.42%)
    71. (0.00000) RY*(17) C   1           s( 96.39%)p 0.01(  0.83%)d 0.03(  2.70%)
                                                  f 0.00(  0.08%)
    72. (0.00000) RY*(18) C   1           s(  0.22%)p 1.95(  0.43%)d99.99( 99.30%)
                                                  f 0.23(  0.05%)
    73. (0.00001) RY*(19) C   1           s(  3.28%)p24.97( 82.00%)d 4.40( 14.44%)
                                                  f 0.09(  0.28%)
    74. (0.00000) RY*(20) C   1           s(  1.58%)p57.85( 91.62%)d 4.10(  6.49%)
                                                  f 0.19(  0.30%)
    75. (0.00000) RY*(21) C   1           s(  0.06%)p 3.09(  0.19%)d99.99( 99.73%)
                                                  f 0.32(  0.02%)
    76. (0.00000) RY*(22) C   1           s( 72.07%)p 0.06(  4.26%)d 0.31( 22.64%)
                                                  f 0.01(  1.03%)
    77. (0.00001) RY*(23) C   1           s(  1.04%)p62.84( 65.51%)d30.92( 32.23%)
                                                  f 1.17(  1.21%)
    78. (0.00000) RY*(24) C   1           s(  0.07%)p 3.20(  0.22%)d99.99( 99.69%)
                                                  f 0.28(  0.02%)
    79. (0.00000) RY*(25) C   1           s(  1.08%)p74.41( 80.59%)d16.81( 18.21%)
                                                  f 0.11(  0.11%)
    80. (0.00001) RY*(26) C   1           s(  0.14%)p99.99( 96.80%)d19.86(  2.76%)
                                                  f 2.15(  0.30%)
    81. (0.00000) RY*(27) C   1           s(  0.16%)p 0.90(  0.14%)d99.99( 99.69%)
                                                  f 0.04(  0.01%)
    82. (0.00000) RY*(28) C   1           s(  0.04%)p29.33(  1.06%)d95.11(  3.44%)
                                                  f99.99( 95.47%)
    83. (0.00000) RY*(29) C   1           s(  0.03%)p13.31(  0.42%)d90.10(  2.82%)
                                                  f99.99( 96.73%)
    84. (0.00000) RY*(30) C   1           s(  0.01%)p 1.00(  0.67%)d 0.88(  0.58%)
                                                  f99.99( 98.75%)
    85. (0.00000) RY*(31) C   1           s(  0.25%)p 2.27(  0.58%)d 4.52(  1.15%)
                                                  f99.99( 98.02%)
    86. (0.00000) RY*(32) C   1           s(  0.25%)p 0.95(  0.23%)d15.54(  3.82%)
                                                  f99.99( 95.70%)
    87. (0.00000) RY*(33) C   1           s(  0.26%)p 3.01(  0.79%)d35.38(  9.26%)
                                                  f99.99( 89.69%)
    88. (0.00000) RY*(34) C   1           s(  0.12%)p 0.42(  0.05%)d 3.87(  0.48%)
                                                  f99.99( 99.34%)
    89. (0.00164) RY*( 1) O   2           s(  0.74%)p99.99( 95.60%)d 4.86(  3.62%)
                                                  f 0.04(  0.03%)
                                            0.0000 -0.0097  0.0043  0.0853 -0.0077
                                            0.0088 -0.9390 -0.0571  0.0048 -0.0047
                                           -0.0294  0.0162  0.0072  0.0031 -0.2592
                                           -0.0466  0.0173 -0.0781 -0.0766 -0.0253
                                           -0.0558  0.0902  0.0079 -0.0327 -0.0129
                                           -0.0038  0.0172  0.0255  0.0109 -0.0839
                                            0.0543  0.0029  0.0003  0.0025  0.0002
                                            0.0044 -0.0087 -0.0098 -0.0113
    90. (0.00039) RY*( 2) O   2           s( 17.38%)p 4.57( 79.36%)d 0.17(  2.90%)
                                                  f 0.02(  0.36%)
                                            0.0000  0.0064  0.4117  0.0649 -0.0018
                                           -0.0048  0.2298  0.0688  0.0218  0.0041
                                           -0.4008 -0.0314 -0.0060 -0.0105 -0.7567
                                           -0.0267  0.0203  0.0303  0.0077  0.0080
                                            0.0563 -0.0182  0.0040 -0.0942 -0.0641
                                           -0.0282 -0.0008  0.0604  0.0084 -0.0128
                                            0.0776  0.0279 -0.0051 -0.0135  0.0457
                                            0.0175 -0.0010 -0.0315  0.0010
    91. (0.00030) RY*( 3) O   2           s( 16.50%)p 4.46( 73.64%)d 0.56(  9.20%)
                                                  f 0.04(  0.66%)
                                            0.0000  0.0002  0.4038 -0.0441 -0.0008
                                           -0.0070 -0.1054  0.1439  0.0176 -0.0169
                                           -0.6019 -0.3050  0.0279  0.0177  0.4929
                                            0.0655 -0.0170 -0.0834 -0.0763  0.0052
                                           -0.1305  0.0480 -0.0009  0.0513 -0.0274
                                            0.0122  0.1612 -0.1026  0.0051 -0.1250
                                           -0.0645  0.0073 -0.0243 -0.0029 -0.0226
                                           -0.0396 -0.0115 -0.0291  0.0541
    92. (0.00019) RY*( 4) O   2           s(  4.65%)p 1.20(  5.56%)d19.15( 89.04%)
                                                  f 0.16(  0.75%)
                                            0.0000  0.0028  0.2090 -0.0529  0.0003
                                           -0.0099 -0.1430  0.0978  0.0426  0.0241
                                           -0.0147 -0.0642  0.0540  0.0038  0.1056
                                            0.0043 -0.0680  0.3165 -0.2214 -0.0238
                                            0.5308 -0.1526  0.0211  0.1188 -0.0147
                                            0.0245 -0.5380  0.0974  0.0074  0.3072
                                           -0.1640 -0.0017  0.0228  0.0311 -0.0241
                                           -0.0426 -0.0260  0.0186  0.0512
    93. (0.00011) RY*( 5) O   2           s(  7.26%)p 1.22(  8.89%)d11.09( 80.55%)
                                                  f 0.45(  3.30%)
                                            0.0000 -0.0067  0.2685 -0.0209 -0.0061
                                           -0.0420 -0.0196  0.0446  0.0295  0.0015
                                            0.1179  0.1085 -0.1190 -0.0020  0.1192
                                           -0.1696  0.0333 -0.6145  0.2216  0.0050
                                            0.3948 -0.2352  0.0199 -0.2735  0.2522
                                           -0.0142 -0.0362  0.0771 -0.0389 -0.1320
                                            0.0374 -0.0303  0.0133  0.0096 -0.0603
                                            0.1020 -0.0713  0.0079 -0.1163
    94. (0.00008) RY*( 6) O   2           s( 37.36%)p 1.14( 42.72%)d 0.52( 19.26%)
                                                  f 0.02(  0.66%)
    95. (0.00009) RY*( 7) O   2           s(  2.32%)p11.88( 27.57%)d28.72( 66.64%)
                                                  f 1.50(  3.47%)
    96. (0.00002) RY*( 8) O   2           s( 12.43%)p 5.62( 69.79%)d 0.97( 12.01%)
                                                  f 0.46(  5.77%)
    97. (0.00003) RY*( 9) O   2           s(  1.34%)p30.96( 41.33%)d39.99( 53.38%)
                                                  f 2.96(  3.95%)
    98. (0.00002) RY*(10) O   2           s(  3.18%)p23.53( 74.93%)d 6.06( 19.29%)
                                                  f 0.81(  2.59%)
    99. (0.00003) RY*(11) O   2           s(  6.90%)p 1.92( 13.22%)d11.15( 76.98%)
                                                  f 0.42(  2.89%)
   100. (0.00000) RY*(12) O   2           s(  0.45%)p99.99( 98.31%)d 2.66(  1.19%)
                                                  f 0.10(  0.05%)
   101. (0.00000) RY*(13) O   2           s( 74.73%)p 0.07(  4.98%)d 0.26( 19.37%)
                                                  f 0.01(  0.92%)
   102. (0.00000) RY*(14) O   2           s(  0.53%)p18.03(  9.48%)d99.99( 89.56%)
                                                  f 0.82(  0.43%)
   103. (0.00000) RY*(15) O   2           s(  0.02%)p12.63(  0.28%)d99.99( 99.69%)
                                                  f 0.31(  0.01%)
   104. (0.00000) RY*(16) O   2           s( 99.73%)p 0.00(  0.15%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
   105. (0.00000) RY*(17) O   2           s(  0.61%)p 6.57(  4.04%)d99.99( 95.23%)
                                                  f 0.19(  0.12%)
   106. (0.00000) RY*(18) O   2           s(  0.02%)p 4.29(  0.07%)d99.99( 99.91%)
                                                  f 0.29(  0.00%)
   107. (0.00000) RY*(19) O   2           s(  2.55%)p32.78( 83.74%)d 4.47( 11.42%)
                                                  f 0.89(  2.28%)
   108. (0.00000) RY*(20) O   2           s(  1.81%)p 3.08(  5.57%)d50.88( 92.19%)
                                                  f 0.24(  0.43%)
   109. (0.00000) RY*(21) O   2           s(  0.03%)p23.24(  0.77%)d99.99( 99.10%)
                                                  f 2.81(  0.09%)
   110. (0.00000) RY*(22) O   2           s(  0.56%)p99.99( 96.39%)d 5.36(  3.02%)
                                                  f 0.04(  0.02%)
   111. (0.00000) RY*(23) O   2           s(  0.30%)p47.88( 14.56%)d99.99( 84.49%)
                                                  f 2.12(  0.64%)
   112. (0.00000) RY*(24) O   2           s(  0.02%)p35.27(  0.65%)d99.99( 99.29%)
                                                  f 2.18(  0.04%)
   113. (0.00000) RY*(25) O   2           s(  6.18%)p 5.10( 31.55%)d 9.23( 57.04%)
                                                  f 0.85(  5.23%)
   114. (0.00000) RY*(26) O   2           s(  0.73%)p 8.11(  5.92%)d99.99( 93.34%)
                                                  f 0.01(  0.01%)
   115. (0.00000) RY*(27) O   2           s(  0.06%)p 6.36(  0.40%)d99.99( 99.51%)
                                                  f 0.44(  0.03%)
   116. (0.00000) RY*(28) O   2           s(  0.00%)p 1.00(  0.73%)d 1.55(  1.13%)
                                                  f99.99( 98.14%)
   117. (0.00000) RY*(29) O   2           s(  0.41%)p 1.09(  0.45%)d 3.96(  1.63%)
                                                  f99.99( 97.50%)
   118. (0.00000) RY*(30) O   2           s(  0.34%)p 5.20(  1.78%)d 1.84(  0.63%)
                                                  f99.99( 97.25%)
   119. (0.00000) RY*(31) O   2           s(  0.03%)p99.99(  2.91%)d99.99(  9.81%)
                                                  f99.99( 87.26%)
   120. (0.00000) RY*(32) O   2           s(  0.04%)p57.03(  2.27%)d29.67(  1.18%)
                                                  f99.99( 96.50%)
   121. (0.00000) RY*(33) O   2           s(  0.80%)p 2.27(  1.82%)d 3.57(  2.87%)
                                                  f99.99( 94.50%)
   122. (0.00000) RY*(34) O   2           s(  0.00%)p 1.00(  1.79%)d 2.32(  4.14%)
                                                  f52.58( 94.07%)
   123. (0.00161) RY*( 1) N   3           s(  0.19%)p99.99( 92.07%)d40.33(  7.62%)
                                                  f 0.64(  0.12%)
                                            0.0000 -0.0096  0.0421  0.0050 -0.0017
                                            0.0025 -0.6054 -0.0004  0.0238 -0.0058
                                            0.5340  0.0231  0.0078 -0.0010  0.5172
                                           -0.0060 -0.0198  0.1485 -0.0159  0.0161
                                            0.0334  0.0308  0.0125 -0.1168  0.0367
                                            0.0065 -0.1429  0.1160 -0.0045  0.0317
                                            0.0302  0.0242 -0.0030  0.0075  0.0063
                                            0.0122  0.0074 -0.0136 -0.0266
   124. (0.00127) RY*( 2) N   3           s( 12.83%)p 6.06( 77.76%)d 0.73(  9.39%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.0191  0.3570  0.0225  0.0017
                                            0.0038 -0.0274  0.0145  0.0418 -0.0111
                                            0.5386 -0.0542  0.0216  0.0071 -0.6932
                                            0.0178  0.0193  0.0804  0.0183  0.0224
                                            0.0868  0.0143  0.0028 -0.0320  0.1266
                                            0.0068  0.0059  0.1932  0.0296 -0.1516
                                           -0.0053 -0.0211  0.0081 -0.0039 -0.0054
                                            0.0053 -0.0071  0.0002  0.0051
   125. (0.00047) RY*( 3) N   3           s( 20.24%)p 1.54( 31.11%)d 2.34( 47.30%)
                                                  f 0.07(  1.35%)
                                            0.0000 -0.0081  0.4495 -0.0151 -0.0052
                                            0.0222  0.3729 -0.0924  0.0723  0.0012
                                            0.1133 -0.0775  0.0375  0.0105  0.3632
                                            0.0728  0.0154 -0.0661  0.0221  0.0305
                                            0.5103 -0.1860  0.0281 -0.1398  0.0469
                                           -0.0039  0.3786 -0.0705  0.0125  0.0267
                                            0.0100 -0.0177 -0.0192  0.0396  0.0578
                                            0.0129  0.0382  0.0795 -0.0179
   126. (0.00032) RY*( 4) N   3           s( 12.10%)p 4.41( 53.33%)d 2.83( 34.22%)
                                                  f 0.03(  0.35%)
                                            0.0000 -0.0042  0.3468  0.0242 -0.0140
                                           -0.0131 -0.4703  0.0072  0.0881 -0.0022
                                           -0.5168  0.0140 -0.0406  0.0008 -0.1811
                                            0.0230  0.0428  0.2717 -0.2823 -0.0167
                                            0.1111 -0.0930  0.0165 -0.3840 -0.0529
                                           -0.0254  0.0816 -0.0711 -0.0103  0.0307
                                           -0.0592 -0.0015  0.0318  0.0289  0.0066
                                            0.0225  0.0212 -0.0072 -0.0245
   127. (0.00018) RY*( 5) N   3           s(  2.71%)p 3.76( 10.17%)d31.64( 85.64%)
                                                  f 0.55(  1.49%)
                                            0.0000 -0.0049  0.1609  0.0319 -0.0123
                                           -0.0021 -0.2243  0.0672 -0.0363 -0.0153
                                           -0.1500 -0.0123 -0.0481 -0.0038  0.0345
                                           -0.1354  0.0282  0.0627  0.1089 -0.0116
                                            0.2518  0.2362 -0.0168  0.5335 -0.0716
                                            0.0334  0.0478 -0.2025  0.0222 -0.5077
                                            0.3579 -0.0237 -0.0253 -0.0298  0.0020
                                           -0.0327  0.0102  0.1072 -0.0259
   128. (0.00012) RY*( 6) N   3           s( 17.13%)p 0.94( 16.14%)d 3.76( 64.43%)
                                                  f 0.13(  2.30%)
                                            0.0000 -0.0004  0.4104 -0.0536  0.0034
                                           -0.0044  0.1782 -0.1539  0.2063  0.0117
                                           -0.0924  0.0473  0.0895 -0.0119  0.0869
                                           -0.1834  0.0565 -0.1133  0.1840  0.0857
                                           -0.0641  0.0700 -0.0295 -0.1133 -0.0744
                                            0.0220 -0.7416 -0.0934 -0.0384 -0.0241
                                           -0.0113 -0.0235 -0.0010  0.0407  0.0056
                                            0.0288 -0.0534  0.0462 -0.1243
   129. (0.00008) RY*( 7) N   3           s(  3.48%)p 1.30(  4.51%)d25.40( 88.30%)
                                                  f 1.07(  3.72%)
   130. (0.00006) RY*( 8) N   3           s( 14.54%)p 1.43( 20.84%)d 4.02( 58.47%)
                                                  f 0.42(  6.15%)
   131. (0.00003) RY*( 9) N   3           s(  3.49%)p 4.70( 16.39%)d21.78( 75.95%)
                                                  f 1.20(  4.18%)
   132. (0.00002) RY*(10) N   3           s(  4.02%)p 2.25(  9.04%)d13.61( 54.69%)
                                                  f 8.02( 32.25%)
   133. (0.00002) RY*(11) N   3           s( 19.46%)p 1.14( 22.19%)d 2.87( 55.74%)
                                                  f 0.13(  2.61%)
   134. (0.00000) RY*(12) N   3           s(  0.21%)p99.99( 96.52%)d15.36(  3.20%)
                                                  f 0.33(  0.07%)
   135. (0.00000) RY*(13) N   3           s(  2.84%)p32.93( 93.63%)d 1.17(  3.33%)
                                                  f 0.07(  0.20%)
   136. (0.00000) RY*(14) N   3           s(  0.82%)p 3.28(  2.68%)d99.99( 95.07%)
                                                  f 1.76(  1.44%)
   137. (0.00000) RY*(15) N   3           s(  0.06%)p 9.67(  0.63%)d99.99( 98.79%)
                                                  f 8.01(  0.52%)
   138. (0.00001) RY*(16) N   3           s(  0.44%)p99.99( 88.01%)d26.18( 11.49%)
                                                  f 0.14(  0.06%)
   139. (0.00000) RY*(17) N   3           s( 99.46%)p 0.00(  0.05%)d 0.00(  0.47%)
                                                  f 0.00(  0.02%)
   140. (0.00000) RY*(18) N   3           s(  0.00%)p 1.00(  0.29%)d99.99( 99.71%)
                                                  f 0.01(  0.00%)
   141. (0.00001) RY*(19) N   3           s(  1.94%)p44.77( 86.91%)d 5.15(  9.99%)
                                                  f 0.59(  1.15%)
   142. (0.00000) RY*(20) N   3           s(  0.80%)p 4.23(  3.38%)d99.99( 95.61%)
                                                  f 0.27(  0.21%)
   143. (0.00000) RY*(21) N   3           s(  0.01%)p 1.00(  0.14%)d99.99( 99.82%)
                                                  f 0.25(  0.03%)
   144. (0.00000) RY*(22) N   3           s(  0.07%)p99.99( 92.52%)d98.67(  6.68%)
                                                  f10.71(  0.73%)
   145. (0.00001) RY*(23) N   3           s( 75.73%)p 0.04(  3.26%)d 0.26( 19.54%)
                                                  f 0.02(  1.47%)
   146. (0.00000) RY*(24) N   3           s(  0.09%)p 9.47(  0.82%)d99.99( 99.03%)
                                                  f 0.76(  0.07%)
   147. (0.00001) RY*(25) N   3           s(  4.59%)p15.09( 69.33%)d 5.63( 25.89%)
                                                  f 0.04(  0.19%)
   148. (0.00000) RY*(26) N   3           s(  1.24%)p 2.11(  2.63%)d76.55( 95.20%)
                                                  f 0.74(  0.92%)
   149. (0.00000) RY*(27) N   3           s(  0.00%)p 1.00(  0.39%)d99.99( 99.44%)
                                                  f 0.42(  0.16%)
   150. (0.00000) RY*(28) N   3           s(  0.43%)p 2.25(  0.98%)d 6.36(  2.76%)
                                                  f99.99( 95.83%)
   151. (0.00000) RY*(29) N   3           s(  0.04%)p 4.77(  0.17%)d99.99(  3.92%)
                                                  f99.99( 95.87%)
   152. (0.00000) RY*(30) N   3           s(  0.03%)p10.85(  0.37%)d99.99(  4.75%)
                                                  f99.99( 94.85%)
   153. (0.00000) RY*(31) N   3           s(  0.43%)p 3.25(  1.40%)d15.97(  6.88%)
                                                  f99.99( 91.29%)
   154. (0.00000) RY*(32) N   3           s(  0.11%)p11.22(  1.21%)d86.84(  9.39%)
                                                  f99.99( 89.29%)
   155. (0.00000) RY*(33) N   3           s(  0.27%)p 3.98(  1.08%)d69.44( 18.80%)
                                                  f99.99( 79.85%)
   156. (0.00000) RY*(34) N   3           s(  0.34%)p 1.10(  0.37%)d23.90(  8.10%)
                                                  f99.99( 91.18%)
   157. (0.00311) RY*( 1) C   4           s(  0.76%)p99.99( 94.39%)d 6.14(  4.68%)
                                                  f 0.22(  0.17%)
                                            0.0000  0.0057  0.0832 -0.0217  0.0138
                                            0.0090 -0.5934  0.0397  0.0485  0.0308
                                           -0.7612 -0.0194  0.0179 -0.0047 -0.0635
                                            0.0507 -0.0024 -0.0960  0.0983  0.0191
                                            0.0590 -0.0101  0.0076 -0.0567  0.1330
                                            0.0138  0.0237  0.0337 -0.0060 -0.0301
                                           -0.0128 -0.0005 -0.0159 -0.0128  0.0039
                                            0.0225  0.0112  0.0038  0.0242
   158. (0.00110) RY*( 2) C   4           s(  3.02%)p17.42( 52.70%)d14.59( 44.14%)
                                                  f 0.05(  0.14%)
                                            0.0000 -0.0094  0.1732 -0.0054  0.0112
                                           -0.0346 -0.3167  0.1413  0.0146  0.0094
                                            0.3621 -0.0340  0.0230 -0.0280 -0.5019
                                            0.1223 -0.0696 -0.1550  0.0237 -0.0273
                                            0.3897 -0.1582  0.0377  0.0922 -0.0609
                                           -0.0101  0.4043 -0.2178  0.0018  0.1147
                                           -0.0336 -0.0117  0.0151  0.0143  0.0101
                                           -0.0084  0.0046 -0.0146  0.0234
   159. (0.00083) RY*( 3) C   4           s( 25.09%)p 1.40( 35.15%)d 1.51( 37.86%)
                                                  f 0.08(  1.90%)
                                            0.0000 -0.0143  0.4998  0.0063  0.0293
                                           -0.0092 -0.2020 -0.2143 -0.0399 -0.0031
                                            0.1830  0.1064 -0.0800 -0.0327  0.4073
                                            0.1977 -0.0767 -0.2796 -0.1815  0.0081
                                           -0.2518 -0.1654 -0.0027  0.1142 -0.0087
                                           -0.0227  0.1620  0.1865  0.0185 -0.1523
                                           -0.2750 -0.0535 -0.0323 -0.1278  0.0215
                                           -0.0214  0.0004  0.0008 -0.0264
   160. (0.00061) RY*( 4) C   4           s(  2.36%)p17.99( 42.46%)d23.29( 54.97%)
                                                  f 0.09(  0.21%)
                                            0.0000  0.0206  0.1521  0.0067  0.0034
                                            0.0179  0.5463  0.0648  0.0437 -0.0035
                                           -0.2916 -0.0961  0.0520 -0.0033  0.0860
                                            0.0881 -0.0870 -0.3884  0.2608  0.0034
                                            0.3840 -0.1885  0.0197  0.1377  0.0245
                                            0.0146  0.0047  0.1404  0.0612  0.2428
                                           -0.2125 -0.0120  0.0147  0.0212  0.0300
                                           -0.0117  0.0189  0.0018 -0.0002
   161. (0.00036) RY*( 5) C   4           s( 39.48%)p 0.80( 31.70%)d 0.70( 27.74%)
                                                  f 0.03(  1.07%)
                                            0.0000 -0.0008  0.6258  0.0077 -0.0562
                                           -0.0126  0.1555  0.1262  0.0887  0.0045
                                           -0.0594  0.0309  0.0118 -0.0186 -0.4967
                                           -0.1244  0.0406  0.1833 -0.1850 -0.0044
                                           -0.1537  0.0302 -0.0188 -0.0093  0.0726
                                            0.0422 -0.3457  0.2184 -0.0971  0.0314
                                            0.0020  0.0061  0.0323  0.0330  0.0465
                                           -0.0229  0.0383  0.0015 -0.0664
   162. (0.00024) RY*( 6) C   4           s(  2.86%)p13.58( 38.83%)d20.01( 57.22%)
                                                  f 0.38(  1.09%)
                                            0.0000 -0.0105  0.1479 -0.0584 -0.0564
                                           -0.0320 -0.2995  0.1432  0.0555  0.0146
                                            0.2819 -0.2461 -0.0191  0.0139  0.3509
                                           -0.0709 -0.0711  0.1564  0.1615 -0.0079
                                            0.5044  0.1629 -0.0665  0.0120  0.1020
                                           -0.0143 -0.4136  0.2040  0.0605 -0.0531
                                            0.0411 -0.0672  0.0567  0.0516  0.0270
                                           -0.0251  0.0401 -0.0447 -0.0052
   163. (0.00013) RY*( 7) C   4           s(  0.88%)p19.45( 17.07%)d91.70( 80.49%)
                                                  f 1.78(  1.56%)
                                            0.0000  0.0025  0.0764 -0.0541  0.0019
                                           -0.0043 -0.1292  0.1118  0.1025 -0.0030
                                            0.0401  0.1252 -0.0926  0.0052  0.2079
                                           -0.1080  0.2242  0.2848  0.0280  0.1667
                                           -0.1001 -0.2330  0.0334 -0.2248 -0.0778
                                           -0.0117  0.0595 -0.0168  0.1330  0.7236
                                           -0.1643  0.0332  0.0119  0.0333 -0.0104
                                            0.0121  0.0108  0.0621  0.1006
   164. (0.00010) RY*( 8) C   4           s(  5.01%)p 5.02( 25.17%)d12.99( 65.15%)
                                                  f 0.93(  4.67%)
   165. (0.00006) RY*( 9) C   4           s(  2.28%)p 8.46( 19.27%)d32.13( 73.23%)
                                                  f 2.29(  5.22%)
   166. (0.00004) RY*(10) C   4           s(  6.99%)p 3.93( 27.52%)d 8.04( 56.24%)
                                                  f 1.32(  9.25%)
   167. (0.00003) RY*(11) C   4           s( 11.35%)p 2.85( 32.38%)d 4.05( 45.94%)
                                                  f 0.91( 10.33%)
   168. (0.00002) RY*(12) C   4           s(  2.71%)p20.21( 54.70%)d15.04( 40.70%)
                                                  f 0.70(  1.89%)
   169. (0.00000) RY*(13) C   4           s(  1.06%)p71.09( 75.41%)d21.97( 23.31%)
                                                  f 0.21(  0.22%)
   170. (0.00001) RY*(14) C   4           s(  3.20%)p 3.74( 11.96%)d26.33( 84.18%)
                                                  f 0.21(  0.66%)
   171. (0.00000) RY*(15) C   4           s(  0.27%)p64.64( 17.14%)d99.99( 82.45%)
                                                  f 0.56(  0.15%)
   172. (0.00000) RY*(16) C   4           s( 96.00%)p 0.02(  2.05%)d 0.02(  1.77%)
                                                  f 0.00(  0.18%)
   173. (0.00000) RY*(17) C   4           s(  1.24%)p61.58( 76.28%)d13.60( 16.84%)
                                                  f 4.55(  5.64%)
   174. (0.00000) RY*(18) C   4           s(  0.08%)p51.60(  3.98%)d99.99( 95.90%)
                                                  f 0.51(  0.04%)
   175. (0.00000) RY*(19) C   4           s(  2.18%)p36.70( 79.84%)d 7.98( 17.36%)
                                                  f 0.29(  0.62%)
   176. (0.00001) RY*(20) C   4           s(  0.74%)p 5.76(  4.26%)d99.99( 92.56%)
                                                  f 3.31(  2.45%)
   177. (0.00000) RY*(21) C   4           s(  0.11%)p29.07(  3.28%)d99.99( 96.58%)
                                                  f 0.27(  0.03%)
   178. (0.00000) RY*(22) C   4           s( 81.24%)p 0.05(  3.72%)d 0.18( 14.47%)
                                                  f 0.01(  0.57%)
   179. (0.00001) RY*(23) C   4           s(  3.98%)p14.16( 56.28%)d 8.89( 35.35%)
                                                  f 1.11(  4.40%)
   180. (0.00000) RY*(24) C   4           s(  1.65%)p 9.19( 15.20%)d50.22( 83.05%)
                                                  f 0.06(  0.10%)
   181. (0.00001) RY*(25) C   4           s(  1.36%)p39.77( 53.97%)d32.47( 44.07%)
                                                  f 0.44(  0.60%)
   182. (0.00000) RY*(26) C   4           s(  0.48%)p27.41( 13.23%)d99.99( 85.51%)
                                                  f 1.60(  0.77%)
   183. (0.00000) RY*(27) C   4           s(  0.30%)p 2.29(  0.70%)d99.99( 98.97%)
                                                  f 0.10(  0.03%)
   184. (0.00000) RY*(28) C   4           s(  0.03%)p21.72(  0.55%)d44.43(  1.12%)
                                                  f99.99( 98.30%)
   185. (0.00000) RY*(29) C   4           s(  0.12%)p14.28(  1.75%)d28.72(  3.52%)
                                                  f99.99( 94.61%)
   186. (0.00000) RY*(30) C   4           s(  0.35%)p 5.32(  1.84%)d18.78(  6.49%)
                                                  f99.99( 91.33%)
   187. (0.00000) RY*(31) C   4           s(  0.24%)p 3.73(  0.89%)d11.60(  2.76%)
                                                  f99.99( 96.12%)
   188. (0.00000) RY*(32) C   4           s(  0.23%)p 8.92(  2.09%)d 6.33(  1.48%)
                                                  f99.99( 96.19%)
   189. (0.00000) RY*(33) C   4           s(  0.85%)p 2.52(  2.14%)d 7.33(  6.24%)
                                                  f99.99( 90.76%)
   190. (0.00000) RY*(34) C   4           s(  1.41%)p 1.88(  2.66%)d12.19( 17.21%)
                                                  f55.78( 78.72%)
   191. (0.00666) RY*( 1) C   5           s(  9.20%)p 9.42( 86.68%)d 0.43(  3.95%)
                                                  f 0.02(  0.17%)
                                            0.0000  0.0229  0.3012 -0.0266 -0.0089
                                            0.0205  0.1875  0.0077  0.0027  0.0312
                                            0.6629 -0.0319 -0.0338  0.0275  0.6223
                                           -0.0125 -0.0209 -0.1008  0.0064  0.0088
                                           -0.1015 -0.0668  0.0009 -0.0366 -0.0504
                                           -0.0033  0.0650  0.0263  0.0064  0.0647
                                           -0.0371  0.0054 -0.0064  0.0047 -0.0268
                                            0.0206  0.0032  0.0218  0.0029
   192. (0.00259) RY*( 2) C   5           s(  3.73%)p15.86( 59.17%)d 9.71( 36.23%)
                                                  f 0.23(  0.87%)
                                            0.0000  0.0290  0.1907  0.0093 -0.0049
                                           -0.0231 -0.7492 -0.0289 -0.0491 -0.0098
                                            0.0684 -0.0494  0.0235 -0.0051  0.1339
                                            0.0005  0.0300  0.2581  0.0283 -0.0237
                                            0.3484  0.0929  0.0006 -0.1899 -0.0637
                                            0.0109  0.3056  0.0641  0.0005 -0.1515
                                           -0.0597  0.0074  0.0142 -0.0386  0.0320
                                           -0.0383 -0.0557  0.0290 -0.0231
   193. (0.00208) RY*( 3) C   5           s(  1.26%)p21.41( 26.88%)d56.71( 71.21%)
                                                  f 0.52(  0.65%)
                                            0.0000 -0.0050  0.1111 -0.0127 -0.0051
                                           -0.0139  0.4882 -0.0607  0.0037  0.0262
                                           -0.0466 -0.0643  0.0035 -0.0012 -0.0262
                                            0.1270 -0.0525  0.3448  0.2129 -0.0343
                                            0.6840 -0.0213  0.0097  0.0251 -0.0690
                                           -0.0045  0.1295 -0.1301  0.0127  0.1709
                                           -0.0964  0.0228 -0.0369 -0.0178  0.0111
                                           -0.0065 -0.0646  0.0090 -0.0194
   194. (0.00150) RY*( 4) C   5           s(  2.83%)p 4.55( 12.87%)d29.50( 83.38%)
                                                  f 0.33(  0.93%)
                                            0.0000 -0.0020  0.1678  0.0031 -0.0091
                                           -0.0106  0.2730  0.0445 -0.0176 -0.0091
                                            0.0126  0.1826 -0.1244  0.0308 -0.0180
                                           -0.0083 -0.0365  0.4021 -0.1952  0.0084
                                           -0.0633  0.2221 -0.0279 -0.0650  0.0851
                                           -0.0027 -0.1265  0.3268 -0.0171 -0.6652
                                            0.0450 -0.0258  0.0796 -0.0022  0.0325
                                           -0.0159 -0.0309 -0.0164  0.0202
   195. (0.00053) RY*( 5) C   5           s( 28.26%)p 1.09( 30.88%)d 1.44( 40.59%)
                                                  f 0.01(  0.27%)
                                            0.0000  0.0064  0.5304 -0.0340  0.0101
                                           -0.0112 -0.0592  0.0209  0.0895  0.0306
                                           -0.4761  0.0239 -0.0782  0.0055  0.2287
                                            0.0754 -0.0666 -0.2662  0.1008 -0.0358
                                            0.0976 -0.1615  0.0015  0.0187 -0.3379
                                           -0.0180 -0.3705  0.1716  0.0084 -0.0215
                                            0.0758 -0.0117 -0.0083 -0.0072  0.0202
                                            0.0030  0.0166 -0.0113  0.0423
   196. (0.00041) RY*( 6) C   5           s(  7.39%)p 2.72( 20.13%)d 9.66( 71.36%)
                                                  f 0.15(  1.13%)
                                            0.0000  0.0080  0.2682 -0.0022  0.0434
                                           -0.0004 -0.1999 -0.0539  0.0729  0.0008
                                            0.2100  0.0966 -0.1934  0.0309 -0.2325
                                            0.0240 -0.0817  0.3653 -0.2441  0.0198
                                           -0.0802  0.1351 -0.0688  0.2837  0.0333
                                           -0.0253 -0.4338 -0.0524  0.0016  0.4168
                                           -0.2067  0.0341 -0.0570 -0.0205 -0.0207
                                            0.0547 -0.0501  0.0406  0.0056
   197. (0.00032) RY*( 7) C   5           s( 19.70%)p 0.42(  8.19%)d 3.56( 70.04%)
                                                  f 0.11(  2.07%)
                                            0.0000 -0.0102  0.4352  0.0647 -0.0576
                                           -0.0186  0.0764 -0.1607  0.0121 -0.0012
                                           -0.2017  0.0053 -0.0454  0.0070 -0.0061
                                           -0.0369  0.0745 -0.2703 -0.3072  0.0039
                                            0.0642  0.2667  0.0384  0.1796  0.5121
                                           -0.0021  0.3705 -0.0707 -0.0542  0.0921
                                            0.0774  0.0444  0.0705  0.0333 -0.0546
                                            0.0185  0.0965 -0.0447 -0.0040
   198. (0.00018) RY*( 8) C   5           s( 13.71%)p 2.55( 34.94%)d 3.67( 50.29%)
                                                  f 0.08(  1.06%)
                                            0.0000 -0.0066  0.3580 -0.0707 -0.0621
                                           -0.0103  0.0212 -0.1762 -0.1176 -0.0092
                                            0.1911 -0.0071  0.1571  0.0146 -0.4490
                                           -0.1641  0.1177  0.0396  0.5307  0.0226
                                           -0.2049 -0.1651  0.0244  0.0972  0.0106
                                           -0.0440  0.1627  0.3229  0.0200  0.0276
                                            0.0770 -0.0077  0.0183  0.0259  0.0228
                                           -0.0130  0.0835  0.0407  0.0168
   199. (0.00011) RY*( 9) C   5           s(  9.36%)p 0.50(  4.66%)d 9.15( 85.63%)
                                                  f 0.04(  0.35%)
                                            0.0000 -0.0045  0.2799 -0.1232 -0.0066
                                           -0.0124  0.0519 -0.0085 -0.0416 -0.0064
                                           -0.1779  0.0071  0.0320 -0.0051  0.0133
                                           -0.0483  0.0815  0.1942  0.1732  0.0214
                                           -0.3427 -0.0375 -0.0370 -0.3819  0.0640
                                            0.0568 -0.0065 -0.6443 -0.0487 -0.1251
                                           -0.2851  0.0146 -0.0238  0.0363 -0.0229
                                            0.0075 -0.0016  0.0060 -0.0318
   200. (0.00007) RY*(10) C   5           s(  3.43%)p13.30( 45.57%)d14.33( 49.13%)
                                                  f 0.55(  1.87%)
   201. (0.00004) RY*(11) C   5           s(  4.69%)p 2.89( 13.53%)d17.02( 79.79%)
                                                  f 0.43(  2.00%)
   202. (0.00005) RY*(12) C   5           s(  2.46%)p13.59( 33.47%)d25.88( 63.71%)
                                                  f 0.15(  0.36%)
   203. (0.00003) RY*(13) C   5           s( 18.25%)p 2.17( 39.61%)d 2.19( 39.92%)
                                                  f 0.12(  2.21%)
   204. (0.00002) RY*(14) C   5           s( 10.08%)p 5.73( 57.76%)d 2.53( 25.47%)
                                                  f 0.66(  6.69%)
   205. (0.00001) RY*(15) C   5           s( 11.24%)p 2.60( 29.25%)d 5.05( 56.77%)
                                                  f 0.24(  2.73%)
   206. (0.00000) RY*(16) C   5           s(  1.36%)p57.82( 78.84%)d14.38( 19.61%)
                                                  f 0.13(  0.18%)
   207. (0.00001) RY*(17) C   5           s(  0.84%)p40.45( 33.89%)d77.89( 65.26%)
                                                  f 0.01(  0.01%)
   208. (0.00000) RY*(18) C   5           s(  0.36%)p 0.82(  0.30%)d99.99( 99.32%)
                                                  f 0.05(  0.02%)
   209. (0.00000) RY*(19) C   5           s( 93.80%)p 0.01(  1.24%)d 0.05(  4.76%)
                                                  f 0.00(  0.21%)
   210. (0.00000) RY*(20) C   5           s(  3.28%)p25.22( 82.70%)d 4.17( 13.68%)
                                                  f 0.10(  0.34%)
   211. (0.00000) RY*(21) C   5           s(  0.34%)p 1.15(  0.39%)d99.99( 99.26%)
                                                  f 0.02(  0.01%)
   212. (0.00000) RY*(22) C   5           s(  0.14%)p99.99( 92.91%)d47.82(  6.93%)
                                                  f 0.13(  0.02%)
   213. (0.00000) RY*(23) C   5           s( 49.07%)p 0.23( 11.32%)d 0.78( 38.47%)
                                                  f 0.02(  1.15%)
   214. (0.00000) RY*(24) C   5           s(  0.04%)p10.87(  0.43%)d99.99( 99.48%)
                                                  f 1.12(  0.04%)
   215. (0.00001) RY*(25) C   5           s(  2.56%)p32.91( 84.29%)d 5.13( 13.14%)
                                                  f 0.00(  0.01%)
   216. (0.00000) RY*(26) C   5           s(  0.36%)p 0.73(  0.26%)d99.99( 99.35%)
                                                  f 0.07(  0.02%)
   217. (0.00000) RY*(27) C   5           s(  0.07%)p 4.10(  0.30%)d99.99( 99.62%)
                                                  f 0.05(  0.00%)
   218. (0.00000) RY*(28) C   5           s(  0.05%)p69.72(  3.23%)d78.33(  3.63%)
                                                  f99.99( 93.09%)
   219. (0.00000) RY*(29) C   5           s(  0.02%)p18.60(  0.33%)d51.99(  0.91%)
                                                  f99.99( 98.75%)
   220. (0.00000) RY*(30) C   5           s(  0.33%)p 0.78(  0.26%)d 4.99(  1.66%)
                                                  f99.99( 97.75%)
   221. (0.00000) RY*(31) C   5           s(  0.44%)p 1.11(  0.49%)d 3.25(  1.43%)
                                                  f99.99( 97.65%)
   222. (0.00000) RY*(32) C   5           s(  0.29%)p17.10(  4.96%)d10.46(  3.03%)
                                                  f99.99( 91.72%)
   223. (0.00000) RY*(33) C   5           s(  0.22%)p 2.07(  0.45%)d 2.75(  0.59%)
                                                  f99.99( 98.75%)
   224. (0.00000) RY*(34) C   5           s(  0.86%)p 0.37(  0.32%)d 2.28(  1.95%)
                                                  f99.99( 96.87%)
   225. (0.00151) RY*( 1) O   6           s(  0.43%)p99.99( 94.94%)d10.70(  4.62%)
                                                  f 0.03(  0.01%)
                                            0.0000  0.0099  0.0458  0.0458 -0.0057
                                            0.0132 -0.8404 -0.0447  0.0170  0.0210
                                           -0.1312  0.0016 -0.0069  0.0017  0.4684
                                            0.0590 -0.0064 -0.0015 -0.0842 -0.0195
                                            0.1146 -0.1055 -0.0128  0.1053 -0.0045
                                            0.0043 -0.0275  0.0040 -0.0022 -0.0014
                                            0.0475  0.0117  0.0072  0.0022 -0.0043
                                            0.0033  0.0006 -0.0009 -0.0051
   226. (0.00093) RY*( 2) O   6           s(  2.46%)p36.44( 89.81%)d 3.05(  7.52%)
                                                  f 0.08(  0.20%)
                                            0.0000  0.0103  0.1562  0.0116 -0.0003
                                            0.0075  0.4181  0.0114 -0.0336  0.0120
                                           -0.6475  0.0167 -0.0044 -0.0023  0.5496
                                           -0.0079  0.0127 -0.1906  0.1135  0.0043
                                            0.0699  0.0496  0.0146  0.0501 -0.0374
                                            0.0004  0.0337  0.0630  0.0198 -0.0288
                                            0.0887  0.0192  0.0237 -0.0059  0.0245
                                            0.0205 -0.0048 -0.0064  0.0182
   227. (0.00033) RY*( 3) O   6           s( 26.27%)p 2.57( 67.64%)d 0.21(  5.50%)
                                                  f 0.02(  0.59%)
                                            0.0000  0.0024  0.5099 -0.0524 -0.0037
                                           -0.0020 -0.2209 -0.1497  0.0006 -0.0049
                                           -0.5139 -0.1925 -0.0323 -0.0169 -0.5437
                                           -0.0658  0.0520  0.0483  0.1165 -0.0131
                                           -0.1068 -0.0326  0.0047  0.0283 -0.0440
                                           -0.0025  0.0162 -0.0988  0.0041  0.0247
                                           -0.1142 -0.0006  0.0071 -0.0036 -0.0306
                                            0.0467 -0.0179 -0.0046  0.0489
   228. (0.00014) RY*( 4) O   6           s( 36.92%)p 0.93( 34.24%)d 0.77( 28.53%)
                                                  f 0.01(  0.32%)
                                            0.0000 -0.0071  0.6073  0.0167  0.0039
                                            0.0126  0.1364 -0.2431  0.0012  0.0304
                                            0.3803  0.1874  0.0053  0.0067  0.0909
                                            0.2670  0.0647 -0.0581  0.0820  0.0125
                                            0.3296 -0.0429  0.0156  0.2349 -0.0858
                                           -0.0094 -0.3086  0.0556 -0.0009  0.0067
                                           -0.0569 -0.0114  0.0197 -0.0230 -0.0059
                                            0.0220 -0.0356  0.0130 -0.0176
   229. (0.00012) RY*( 5) O   6           s( 20.83%)p 0.79( 16.52%)d 2.96( 61.63%)
                                                  f 0.05(  1.02%)
                                            0.0000 -0.0040  0.3836  0.2472 -0.0015
                                           -0.0069  0.0851  0.0823  0.0152 -0.0131
                                            0.1538 -0.1359 -0.1112 -0.0054  0.2782
                                            0.0408 -0.1309  0.5507 -0.1381  0.0142
                                           -0.4624  0.0796  0.0079 -0.1371 -0.0870
                                            0.0359  0.1685 -0.1128  0.0147 -0.0456
                                            0.0479  0.0125  0.0243  0.0410  0.0448
                                           -0.0629  0.0315 -0.0185 -0.0257
   230. (0.00008) RY*( 6) O   6           s(  9.79%)p 4.58( 44.85%)d 4.50( 44.01%)
                                                  f 0.14(  1.35%)
   231. (0.00006) RY*( 7) O   6           s(  2.68%)p 2.73(  7.32%)d31.56( 84.56%)
                                                  f 2.03(  5.44%)
   232. (0.00005) RY*( 8) O   6           s(  0.21%)p99.99( 28.96%)d99.99( 67.84%)
                                                  f14.29(  2.99%)
   233. (0.00003) RY*( 9) O   6           s(  1.34%)p58.80( 78.94%)d12.57( 16.88%)
                                                  f 2.11(  2.84%)
   234. (0.00002) RY*(10) O   6           s( 13.58%)p 1.90( 25.75%)d 3.67( 49.80%)
                                                  f 0.80( 10.87%)
   235. (0.00003) RY*(11) O   6           s(  8.11%)p 4.90( 39.78%)d 6.03( 48.88%)
                                                  f 0.40(  3.22%)
   236. (0.00000) RY*(12) O   6           s(  4.12%)p20.59( 84.81%)d 2.10(  8.64%)
                                                  f 0.59(  2.44%)
   237. (0.00000) RY*(13) O   6           s( 99.82%)p 0.00(  0.10%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
   238. (0.00000) RY*(14) O   6           s(  1.19%)p 3.76(  4.49%)d78.87( 94.04%)
                                                  f 0.23(  0.28%)
   239. (0.00000) RY*(15) O   6           s(  0.02%)p 8.75(  0.20%)d99.99( 99.73%)
                                                  f 2.11(  0.05%)
   240. (0.00000) RY*(16) O   6           s(  3.28%)p25.53( 83.64%)d 3.14( 10.27%)
                                                  f 0.86(  2.81%)
   241. (0.00000) RY*(17) O   6           s(  0.51%)p 6.83(  3.46%)d99.99( 95.80%)
                                                  f 0.46(  0.23%)
   242. (0.00000) RY*(18) O   6           s(  0.02%)p14.26(  0.35%)d99.99( 99.60%)
                                                  f 1.35(  0.03%)
   243. (0.00000) RY*(19) O   6           s(  0.63%)p99.99( 97.60%)d 2.54(  1.60%)
                                                  f 0.29(  0.18%)
   244. (0.00000) RY*(20) O   6           s(  4.55%)p 5.53( 25.14%)d14.81( 67.34%)
                                                  f 0.65(  2.97%)
   245. (0.00000) RY*(21) O   6           s(  0.10%)p 9.86(  0.96%)d99.99( 98.82%)
                                                  f 1.26(  0.12%)
   246. (0.00001) RY*(22) O   6           s( 51.19%)p 0.32( 16.33%)d 0.56( 28.56%)
                                                  f 0.08(  3.92%)
   247. (0.00000) RY*(23) O   6           s(  2.98%)p 5.57( 16.63%)d26.58( 79.33%)
                                                  f 0.35(  1.06%)
   248. (0.00000) RY*(24) O   6           s(  0.04%)p 7.89(  0.35%)d99.99( 99.60%)
                                                  f 0.26(  0.01%)
   249. (0.00001) RY*(25) O   6           s(  3.12%)p 2.98(  9.30%)d27.39( 85.37%)
                                                  f 0.71(  2.22%)
   250. (0.00000) RY*(26) O   6           s(  0.51%)p20.51( 10.55%)d99.99( 88.80%)
                                                  f 0.26(  0.13%)
   251. (0.00000) RY*(27) O   6           s(  0.05%)p 6.84(  0.36%)d99.99( 99.58%)
                                                  f 0.11(  0.01%)
   252. (0.00000) RY*(28) O   6           s(  0.33%)p 1.04(  0.35%)d 3.53(  1.18%)
                                                  f99.99( 98.14%)
   253. (0.00000) RY*(29) O   6           s(  0.39%)p 2.80(  1.09%)d 6.10(  2.37%)
                                                  f99.99( 96.15%)
   254. (0.00000) RY*(30) O   6           s(  0.58%)p 3.17(  1.86%)d 6.60(  3.86%)
                                                  f99.99( 93.70%)
   255. (0.00000) RY*(31) O   6           s(  2.36%)p 3.56(  8.39%)d 2.66(  6.27%)
                                                  f35.24( 82.99%)
   256. (0.00000) RY*(32) O   6           s(  0.72%)p 2.91(  2.11%)d 7.25(  5.25%)
                                                  f99.99( 91.92%)
   257. (0.00000) RY*(33) O   6           s(  0.14%)p 8.41(  1.15%)d 6.15(  0.84%)
                                                  f99.99( 97.86%)
   258. (0.00000) RY*(34) O   6           s(  0.75%)p 4.56(  3.43%)d 2.54(  1.91%)
                                                  f99.99( 93.90%)
   259. (0.00145) RY*( 1) N   7           s(  8.74%)p 8.96( 78.29%)d 1.46( 12.75%)
                                                  f 0.03(  0.22%)
                                            0.0000 -0.0137  0.2939  0.0286 -0.0040
                                            0.0021 -0.2196  0.0029  0.0435 -0.0125
                                            0.4063 -0.0646  0.0269 -0.0152  0.7498
                                           -0.0083  0.0138  0.1333 -0.0989 -0.0046
                                            0.1325 -0.0933 -0.0033  0.1434 -0.1255
                                           -0.0144  0.0461  0.1018  0.0395 -0.1458
                                           -0.0374 -0.0193 -0.0124  0.0146  0.0049
                                           -0.0008  0.0407 -0.0126  0.0053
   260. (0.00128) RY*( 2) N   7           s(  2.50%)p32.24( 80.63%)d 6.68( 16.72%)
                                                  f 0.06(  0.15%)
                                            0.0000 -0.0069  0.1580  0.0023 -0.0011
                                           -0.0037 -0.1560 -0.0123  0.0235 -0.0040
                                            0.7185  0.0023  0.0062  0.0022 -0.5121
                                           -0.0514  0.0040  0.1849 -0.0551  0.0168
                                           -0.0803  0.0270 -0.0349  0.1109 -0.0251
                                           -0.0034  0.1812  0.0178  0.0219  0.2679
                                           -0.0520  0.0145  0.0088 -0.0116  0.0087
                                           -0.0100 -0.0050 -0.0253  0.0222
   261. (0.00037) RY*( 3) N   7           s( 48.91%)p 0.22( 10.80%)d 0.81( 39.49%)
                                                  f 0.02(  0.80%)
                                            0.0000 -0.0111  0.6986 -0.0253 -0.0160
                                            0.0003  0.0631 -0.0617  0.1585 -0.0072
                                           -0.2179 -0.0316 -0.0081 -0.0110 -0.1620
                                            0.0046 -0.0117 -0.1845  0.1704  0.0163
                                           -0.2000  0.1040  0.0292  0.1649 -0.0606
                                            0.0038  0.3658 -0.0503  0.0377 -0.3280
                                            0.0547 -0.0249  0.0378  0.0339  0.0080
                                           -0.0043 -0.0561 -0.0026 -0.0466
   262. (0.00024) RY*( 4) N   7           s(  9.10%)p 3.81( 34.65%)d 5.91( 53.83%)
                                                  f 0.26(  2.41%)
                                            0.0000  0.0187  0.2961 -0.0551 -0.0020
                                            0.0101 -0.5160  0.0521  0.2243  0.0137
                                           -0.1534 -0.0013  0.0241  0.0082 -0.0450
                                            0.0204  0.0186 -0.2487  0.0722  0.0009
                                            0.0517 -0.0169  0.0384  0.1203  0.1076
                                            0.0583 -0.5388 -0.0763  0.0056  0.3734
                                           -0.0426  0.0022  0.0091  0.1016  0.0405
                                           -0.0321 -0.0038 -0.0427 -0.0960
   263. (0.00021) RY*( 5) N   7           s(  1.36%)p22.55( 30.57%)d49.79( 67.50%)
                                                  f 0.42(  0.57%)
                                            0.0000  0.0044  0.1093  0.0364  0.0160
                                           -0.0395 -0.4040 -0.0009 -0.0761 -0.0114
                                           -0.2942  0.0022  0.0188 -0.0096 -0.2033
                                           -0.0760  0.0308  0.5641 -0.0006  0.0400
                                            0.5236  0.0057  0.0459 -0.1669  0.0332
                                           -0.0266  0.1434  0.0104  0.0194 -0.1674
                                           -0.0025 -0.0113 -0.0099 -0.0113 -0.0002
                                            0.0276  0.0595 -0.0118  0.0314
   264. (0.00008) RY*( 6) N   7           s(  3.25%)p10.87( 35.32%)d18.16( 59.00%)
                                                  f 0.75(  2.43%)
   265. (0.00006) RY*( 7) N   7           s(  4.10%)p 4.08( 16.75%)d18.56( 76.18%)
                                                  f 0.72(  2.96%)
   266. (0.00003) RY*( 8) N   7           s(  4.57%)p 1.65(  7.56%)d14.68( 67.07%)
                                                  f 4.55( 20.80%)
   267. (0.00003) RY*( 9) N   7           s( 22.59%)p 0.51( 11.50%)d 2.66( 60.08%)
                                                  f 0.26(  5.83%)
   268. (0.00001) RY*(10) N   7           s( 68.78%)p 0.08(  5.74%)d 0.36( 24.83%)
                                                  f 0.01(  0.65%)
   269. (0.00001) RY*(11) N   7           s(  0.37%)p99.99( 94.81%)d11.28(  4.13%)
                                                  f 1.90(  0.69%)
   270. (0.00000) RY*(12) N   7           s(  0.04%)p99.99( 98.33%)d31.23(  1.36%)
                                                  f 6.23(  0.27%)
   271. (0.00000) RY*(13) N   7           s(  1.09%)p84.89( 92.66%)d 4.78(  5.22%)
                                                  f 0.94(  1.03%)
   272. (0.00000) RY*(14) N   7           s(  2.18%)p 3.33(  7.26%)d41.44( 90.43%)
                                                  f 0.06(  0.12%)
   273. (0.00000) RY*(15) N   7           s(  0.00%)p 1.00(  0.22%)d99.99( 99.62%)
                                                  f 0.67(  0.15%)
   274. (0.00001) RY*(16) N   7           s(  7.96%)p10.64( 84.77%)d 0.91(  7.25%)
                                                  f 0.00(  0.01%)
   275. (0.00001) RY*(17) N   7           s(  3.02%)p 1.34(  4.05%)d30.75( 92.85%)
                                                  f 0.03(  0.08%)
   276. (0.00000) RY*(18) N   7           s(  0.37%)p 0.69(  0.26%)d99.99( 99.26%)
                                                  f 0.28(  0.11%)
   277. (0.00001) RY*(19) N   7           s(  6.56%)p 0.81(  5.31%)d12.63( 82.91%)
                                                  f 0.80(  5.22%)
   278. (0.00000) RY*(20) N   7           s(  1.41%)p 2.51(  3.55%)d67.10( 94.81%)
                                                  f 0.16(  0.23%)
   279. (0.00000) RY*(21) N   7           s(  0.11%)p 2.29(  0.25%)d99.99( 99.26%)
                                                  f 3.39(  0.38%)
   280. (0.00000) RY*(22) N   7           s( 99.69%)p 0.00(  0.03%)d 0.00(  0.25%)
                                                  f 0.00(  0.03%)
   281. (0.00000) RY*(23) N   7           s(  0.31%)p99.99( 96.02%)d 9.13(  2.87%)
                                                  f 2.56(  0.80%)
   282. (0.00000) RY*(24) N   7           s(  0.23%)p 1.97(  0.45%)d99.99( 99.00%)
                                                  f 1.34(  0.31%)
   283. (0.00000) RY*(25) N   7           s(  0.55%)p99.99( 96.88%)d 4.57(  2.50%)
                                                  f 0.13(  0.07%)
   284. (0.00000) RY*(26) N   7           s(  0.49%)p 0.53(  0.26%)d99.99( 99.19%)
                                                  f 0.11(  0.05%)
   285. (0.00000) RY*(27) N   7           s(  0.09%)p 2.08(  0.18%)d99.99( 99.65%)
                                                  f 0.88(  0.08%)
   286. (0.00000) RY*(28) N   7           s(  0.04%)p11.69(  0.45%)d77.38(  2.99%)
                                                  f99.99( 96.52%)
   287. (0.00000) RY*(29) N   7           s(  1.26%)p 0.26(  0.32%)d 5.16(  6.50%)
                                                  f72.97( 91.92%)
   288. (0.00000) RY*(30) N   7           s(  0.00%)p 1.00(  0.12%)d 5.76(  0.70%)
                                                  f99.99( 99.17%)
   289. (0.00000) RY*(31) N   7           s(  0.21%)p 4.57(  0.98%)d47.77( 10.26%)
                                                  f99.99( 88.55%)
   290. (0.00000) RY*(32) N   7           s(  0.08%)p 2.99(  0.23%)d57.31(  4.41%)
                                                  f99.99( 95.29%)
   291. (0.00000) RY*(33) N   7           s(  0.12%)p 7.92(  0.97%)d36.77(  4.48%)
                                                  f99.99( 94.43%)
   292. (0.00000) RY*(34) N   7           s(  0.05%)p 3.71(  0.18%)d99.99( 12.15%)
                                                  f99.99( 87.62%)
   293. (0.00039) RY*( 1) H   8           s( 77.87%)p 0.27( 21.19%)d 0.01(  0.95%)
                                            0.0041  0.8819 -0.0278 -0.0103 -0.0212
                                           -0.2382  0.0170 -0.3354 -0.1098 -0.0307
                                           -0.1693  0.0058  0.0144 -0.0876  0.0402
                                           -0.0036  0.0048 -0.0122
   294. (0.00022) RY*( 2) H   8           s(  8.76%)p10.16( 89.01%)d 0.25(  2.22%)
                                            0.0009  0.1806  0.2027 -0.1181 -0.0255
                                           -0.1464  0.0579  0.1198 -0.0424  0.0293
                                            0.9185  0.0294  0.0569 -0.0399 -0.0649
                                           -0.0147  0.0465  0.1186
   295. (0.00020) RY*( 3) H   8           s(  5.84%)p15.84( 92.49%)d 0.29(  1.67%)
                                           -0.0027  0.0341  0.2380  0.0242 -0.9053
                                           -0.0550 -0.0291  0.2097 -0.0165 -0.0133
                                           -0.1223 -0.2050 -0.0099  0.0439 -0.0570
                                           -0.0204  0.0927  0.0501
   296. (0.00009) RY*( 4) H   8           s( 19.44%)p 3.52( 68.54%)d 0.62( 12.02%)
   297. (0.00004) RY*( 5) H   8           s(  9.49%)p 9.09( 86.22%)d 0.45(  4.29%)
   298. (0.00005) RY*( 6) H   8           s(  7.42%)p12.11( 89.86%)d 0.37(  2.72%)
   299. (0.00001) RY*( 7) H   8           s( 82.27%)p 0.21( 17.61%)d 0.00(  0.12%)
   300. (0.00001) RY*( 8) H   8           s( 76.21%)p 0.31( 23.73%)d 0.00(  0.05%)
   301. (0.00001) RY*( 9) H   8           s(  8.35%)p10.97( 91.61%)d 0.00(  0.04%)
   302. (0.00000) RY*(10) H   8           s(  0.18%)p99.99( 99.73%)d 0.48(  0.09%)
   303. (0.00000) RY*(11) H   8           s(  0.18%)p99.99( 99.79%)d 0.14(  0.03%)
   304. (0.00000) RY*(12) H   8           s(  0.10%)p99.99( 99.89%)d 0.09(  0.01%)
   305. (0.00000) RY*(13) H   8           s(  1.23%)p 4.89(  6.03%)d75.25( 92.74%)
   306. (0.00000) RY*(14) H   8           s(  0.03%)p73.56(  2.01%)d99.99( 97.96%)
   307. (0.00000) RY*(15) H   8           s(  0.78%)p 2.13(  1.66%)d99.99( 97.56%)
   308. (0.00000) RY*(16) H   8           s(  0.48%)p10.08(  4.81%)d99.99( 94.71%)
   309. (0.00000) RY*(17) H   8           s(  1.44%)p 3.99(  5.74%)d64.48( 92.82%)
   310. (0.00029) RY*( 1) H   9           s( 53.42%)p 0.85( 45.61%)d 0.02(  0.97%)
                                            0.0026  0.7279  0.0603 -0.0263  0.5525
                                            0.1246 -0.0005  0.0148  0.0667  0.0266
                                           -0.3572  0.0447 -0.0201  0.0476 -0.0106
                                           -0.0526  0.0666 -0.0098
   311. (0.00016) RY*( 2) H   9           s( 18.48%)p 4.26( 78.65%)d 0.15(  2.86%)
                                            0.0034  0.3634 -0.2275 -0.0322 -0.0906
                                           -0.0277  0.0402  0.4663  0.3984 -0.0057
                                            0.6305  0.0430 -0.0199 -0.0418 -0.0037
                                            0.1509  0.0286  0.0573
   312. (0.00010) RY*( 3) H   9           s( 13.03%)p 6.46( 84.15%)d 0.22(  2.82%)
   313. (0.00007) RY*( 4) H   9           s( 16.51%)p 4.89( 80.76%)d 0.17(  2.73%)
   314. (0.00005) RY*( 5) H   9           s(  5.11%)p16.49( 84.24%)d 2.08( 10.65%)
   315. (0.00003) RY*( 6) H   9           s( 23.73%)p 2.64( 62.64%)d 0.57( 13.63%)
   316. (0.00001) RY*( 7) H   9           s( 78.65%)p 0.27( 21.24%)d 0.00(  0.11%)
   317. (0.00001) RY*( 8) H   9           s( 80.95%)p 0.23( 18.89%)d 0.00(  0.16%)
   318. (0.00000) RY*( 9) H   9           s(  0.28%)p99.99( 99.37%)d 1.25(  0.35%)
   319. (0.00001) RY*(10) H   9           s(  3.18%)p30.38( 96.51%)d 0.10(  0.32%)
   320. (0.00000) RY*(11) H   9           s(  0.27%)p99.99( 99.55%)d 0.65(  0.18%)
   321. (0.00000) RY*(12) H   9           s(  0.21%)p99.99( 99.68%)d 0.51(  0.11%)
   322. (0.00000) RY*(13) H   9           s(  0.32%)p18.78(  6.01%)d99.99( 93.67%)
   323. (0.00000) RY*(14) H   9           s(  1.22%)p 2.09(  2.55%)d78.65( 96.22%)
   324. (0.00000) RY*(15) H   9           s(  2.89%)p 4.04( 11.68%)d29.51( 85.42%)
   325. (0.00000) RY*(16) H   9           s(  0.70%)p 4.16(  2.89%)d99.99( 96.41%)
   326. (0.00000) RY*(17) H   9           s(  1.09%)p 5.07(  5.51%)d85.81( 93.40%)
   327. (0.00040) RY*( 1) H  10           s(  4.01%)p23.59( 94.57%)d 0.35(  1.42%)
                                           -0.0061  0.1983  0.0171  0.0209 -0.8862
                                            0.0374 -0.0841 -0.3012  0.0157 -0.0201
                                           -0.2419  0.0409 -0.0171 -0.0857  0.0491
                                           -0.0141  0.0587  0.0279
   328. (0.00026) RY*( 2) H  10           s( 21.15%)p 3.68( 77.92%)d 0.04(  0.93%)
                                            0.0010  0.4573  0.0427 -0.0226  0.1317
                                            0.3124 -0.0110 -0.0124 -0.3558  0.0419
                                           -0.1856 -0.7079 -0.0098  0.0248  0.0614
                                            0.0133 -0.0420  0.0547
   329. (0.00020) RY*( 3) H  10           s( 70.19%)p 0.42( 29.39%)d 0.01(  0.43%)
                                            0.0025  0.8373 -0.0288 -0.0035  0.1315
                                           -0.3307 -0.0003  0.1613  0.1102  0.0414
                                            0.0007  0.3555 -0.0310  0.0135 -0.0600
                                            0.0005  0.0141 -0.0168
   330. (0.00012) RY*( 4) H  10           s( 11.65%)p 7.40( 86.27%)d 0.18(  2.08%)
                                           -0.0312  0.0722  0.3273  0.0563  0.1151
                                           -0.1316  0.0807 -0.6670 -0.4060 -0.0398
                                            0.4417  0.1238  0.0624 -0.0623 -0.0836
                                            0.0293 -0.0526  0.0794
   331. (0.00006) RY*( 5) H  10           s(  1.20%)p80.02( 95.94%)d 2.38(  2.86%)
   332. (0.00002) RY*( 6) H  10           s(  9.33%)p 9.14( 85.28%)d 0.58(  5.39%)
   333. (0.00002) RY*( 7) H  10           s(  1.85%)p51.57( 95.48%)d 1.44(  2.66%)
   334. (0.00003) RY*( 8) H  10           s( 78.36%)p 0.20( 15.70%)d 0.08(  5.93%)
   335. (0.00000) RY*( 9) H  10           s(  0.23%)p99.99( 99.73%)d 0.16(  0.04%)
   336. (0.00000) RY*(10) H  10           s( 95.90%)p 0.04(  3.78%)d 0.00(  0.32%)
   337. (0.00000) RY*(11) H  10           s(  0.14%)p99.99( 99.81%)d 0.40(  0.06%)
   338. (0.00000) RY*(12) H  10           s(  0.34%)p99.99( 99.64%)d 0.08(  0.03%)
   339. (0.00000) RY*(13) H  10           s(  0.26%)p12.44(  3.23%)d99.99( 96.51%)
   340. (0.00000) RY*(14) H  10           s(  3.31%)p 1.59(  5.25%)d27.61( 91.44%)
   341. (0.00000) RY*(15) H  10           s(  0.11%)p18.88(  2.14%)d99.99( 97.75%)
   342. (0.00000) RY*(16) H  10           s(  1.36%)p 0.79(  1.08%)d71.69( 97.56%)
   343. (0.00000) RY*(17) H  10           s(  0.77%)p 5.96(  4.62%)d99.99( 94.61%)
   344. (0.00040) RY*( 1) H  11           s(  3.95%)p24.09( 95.20%)d 0.22(  0.85%)
                                           -0.0002  0.1938 -0.0175 -0.0408 -0.9645
                                            0.0942 -0.0862  0.0030 -0.0612  0.0247
                                            0.0305 -0.0099  0.0106 -0.0701 -0.0590
                                           -0.0048  0.0087  0.0054
   345. (0.00025) RY*( 2) H  11           s(  0.48%)p99.99( 97.90%)d 3.41(  1.62%)
                                           -0.0065  0.0530  0.0423  0.0110 -0.0401
                                           -0.0743  0.0318  0.2648  0.5482  0.0072
                                           -0.4665 -0.6183 -0.0169 -0.1010  0.0660
                                            0.0131 -0.0170 -0.0348
   346. (0.00021) RY*( 3) H  11           s( 89.17%)p 0.12( 10.59%)d 0.00(  0.24%)
                                            0.0045  0.9436  0.0260  0.0252  0.1741
                                           -0.1739 -0.0151  0.1377  0.0044  0.0520
                                            0.1407  0.0496  0.0349  0.0210  0.0416
                                           -0.0105 -0.0036 -0.0077
   347. (0.00010) RY*( 4) H  11           s( 12.42%)p 6.78( 84.27%)d 0.27(  3.31%)
                                           -0.0269  0.1092  0.3155 -0.1098 -0.0087
                                           -0.3272  0.0645 -0.5674 -0.3605 -0.0370
                                           -0.5137 -0.1078 -0.0499 -0.0146 -0.0454
                                           -0.0743 -0.1244  0.0992
   348. (0.00007) RY*( 5) H  11           s(  0.50%)p99.99( 98.69%)d 1.61(  0.81%)
   349. (0.00004) RY*( 6) H  11           s( 59.28%)p 0.65( 38.49%)d 0.04(  2.23%)
   350. (0.00002) RY*( 7) H  11           s(  1.97%)p49.09( 96.60%)d 0.73(  1.43%)
   351. (0.00002) RY*( 8) H  11           s( 34.54%)p 1.85( 63.91%)d 0.05(  1.56%)
   352. (0.00000) RY*( 9) H  11           s(  0.38%)p99.99( 99.61%)d 0.02(  0.01%)
   353. (0.00000) RY*(10) H  11           s( 95.17%)p 0.05(  4.76%)d 0.00(  0.07%)
   354. (0.00000) RY*(11) H  11           s(  0.36%)p99.99( 99.60%)d 0.11(  0.04%)
   355. (0.00000) RY*(12) H  11           s(  0.30%)p99.99( 99.66%)d 0.16(  0.05%)
   356. (0.00000) RY*(13) H  11           s(  0.16%)p11.56(  1.84%)d99.99( 98.00%)
   357. (0.00000) RY*(14) H  11           s(  0.61%)p 3.01(  1.83%)d99.99( 97.56%)
   358. (0.00000) RY*(15) H  11           s(  0.81%)p 2.45(  1.99%)d99.99( 97.20%)
   359. (0.00000) RY*(16) H  11           s(  0.03%)p99.99(  2.89%)d99.99( 97.09%)
   360. (0.00000) RY*(17) H  11           s(  0.04%)p48.52(  2.03%)d99.99( 97.93%)
   361. (0.00143) RY*( 1) C  12           s(  4.28%)p21.08( 90.20%)d 1.18(  5.05%)
                                                  f 0.11(  0.47%)
                                            0.0000  0.0052  0.1983 -0.0571  0.0143
                                            0.0030 -0.7276  0.0321  0.1000  0.0240
                                           -0.4794 -0.0140  0.0133  0.0185 -0.3611
                                           -0.0103 -0.0063  0.0254  0.0348  0.0098
                                           -0.0408  0.0508  0.0078  0.1186 -0.1153
                                           -0.0211 -0.0007  0.0636  0.0657 -0.0865
                                           -0.0023 -0.0253  0.0034 -0.0404  0.0034
                                            0.0001 -0.0167  0.0526 -0.0017
   362. (0.00084) RY*( 2) C  12           s(  0.01%)p 1.00( 72.20%)d 0.35( 24.98%)
                                                  f 0.04(  2.82%)
                                            0.0000 -0.0019  0.0064  0.0028 -0.0013
                                           -0.0028 -0.0278 -0.0261  0.0097 -0.0138
                                            0.5231  0.1646  0.0064  0.0237 -0.6209
                                           -0.1829 -0.0008 -0.1842 -0.1032 -0.0191
                                            0.1618  0.1105  0.0384 -0.1101  0.0092
                                           -0.0268 -0.2066 -0.0144 -0.0210 -0.3253
                                           -0.0056 -0.0532 -0.0341 -0.0949  0.0557
                                            0.0820 -0.0171 -0.0678 -0.0574
   363. (0.00059) RY*( 3) C  12           s( 23.31%)p 3.00( 69.83%)d 0.28(  6.49%)
                                                  f 0.02(  0.37%)
                                            0.0000 -0.0100  0.4823 -0.0132  0.0134
                                           -0.0608 -0.4608  0.1185  0.0347  0.0299
                                            0.5360 -0.0156 -0.0601  0.0226  0.4146
                                            0.0158 -0.0482  0.0222 -0.0856  0.0145
                                           -0.0339 -0.0596  0.0148 -0.1202  0.0571
                                            0.0435  0.1577 -0.0787 -0.0316  0.0097
                                            0.0151  0.0045 -0.0056  0.0142 -0.0072
                                            0.0237 -0.0401  0.0146  0.0323
   364. (0.00006) RY*( 4) C  12           s( 29.45%)p 0.79( 23.18%)d 1.52( 44.65%)
                                                  f 0.09(  2.73%)
   365. (0.00006) RY*( 5) C  12           s(  2.76%)p 8.09( 22.33%)d26.15( 72.18%)
                                                  f 0.99(  2.72%)
   366. (0.00003) RY*( 6) C  12           s(  1.15%)p21.19( 24.42%)d61.08( 70.38%)
                                                  f 3.51(  4.05%)
   367. (0.00000) RY*( 7) C  12           s( 99.34%)p 0.00(  0.30%)d 0.00(  0.35%)
                                                  f 0.00(  0.01%)
   368. (0.00000) RY*( 8) C  12           s(  3.14%)p24.82( 78.01%)d 5.98( 18.80%)
                                                  f 0.02(  0.05%)
   369. (0.00000) RY*( 9) C  12           s(  8.03%)p11.27( 90.50%)d 0.18(  1.45%)
                                                  f 0.00(  0.02%)
   370. (0.00000) RY*(10) C  12           s( 94.61%)p 0.02(  1.82%)d 0.04(  3.51%)
                                                  f 0.00(  0.06%)
   371. (0.00000) RY*(11) C  12           s(  2.61%)p33.70( 87.83%)d 3.67(  9.56%)
                                                  f 0.00(  0.01%)
   372. (0.00000) RY*(12) C  12           s(  0.18%)p99.99( 99.05%)d 4.23(  0.75%)
                                                  f 0.11(  0.02%)
   373. (0.00001) RY*(13) C  12           s(  0.26%)p99.99( 95.45%)d16.42(  4.28%)
                                                  f 0.03(  0.01%)
   374. (0.00000) RY*(14) C  12           s(  1.97%)p 1.61(  3.17%)d48.19( 94.85%)
                                                  f 0.01(  0.01%)
   375. (0.00000) RY*(15) C  12           s(  0.01%)p 1.00(  0.19%)d99.99( 99.80%)
                                                  f 0.02(  0.00%)
   376. (0.00001) RY*(16) C  12           s(  3.59%)p 1.49(  5.33%)d25.37( 91.07%)
                                                  f 0.00(  0.00%)
   377. (0.00000) RY*(17) C  12           s(  0.12%)p29.17(  3.43%)d99.99( 96.44%)
                                                  f 0.14(  0.02%)
   378. (0.00000) RY*(18) C  12           s(  0.00%)p 1.00(  0.29%)d99.99( 99.71%)
                                                  f 0.01(  0.00%)
   379. (0.00000) RY*(19) C  12           s(  6.35%)p 2.50( 15.85%)d12.26( 77.80%)
                                                  f 0.00(  0.00%)
   380. (0.00000) RY*(20) C  12           s(  6.99%)p 1.12(  7.81%)d12.19( 85.19%)
                                                  f 0.00(  0.02%)
   381. (0.00000) RY*(21) C  12           s(  0.06%)p13.78(  0.82%)d99.99( 99.11%)
                                                  f 0.04(  0.00%)
   382. (0.00001) RY*(22) C  12           s(  1.73%)p 5.87( 10.14%)d51.03( 88.13%)
                                                  f 0.00(  0.00%)
   383. (0.00000) RY*(23) C  12           s(  3.48%)p 0.71(  2.47%)d27.05( 94.06%)
                                                  f 0.00(  0.00%)
   384. (0.00000) RY*(24) C  12           s(  0.17%)p 6.49(  1.08%)d99.99( 98.75%)
                                                  f 0.01(  0.00%)
   385. (0.00000) RY*(25) C  12           s(  3.75%)p23.88( 89.60%)d 1.77(  6.65%)
                                                  f 0.00(  0.00%)
   386. (0.00000) RY*(26) C  12           s(  1.45%)p 1.85(  2.69%)d66.07( 95.86%)
                                                  f 0.00(  0.00%)
   387. (0.00000) RY*(27) C  12           s(  0.03%)p 6.70(  0.18%)d99.99( 99.79%)
                                                  f 0.09(  0.00%)
   388. (0.00000) RY*(28) C  12           s(  0.02%)p17.58(  0.28%)d13.27(  0.21%)
                                                  f99.99( 99.50%)
   389. (0.00000) RY*(29) C  12           s(  0.08%)p 5.68(  0.45%)d47.10(  3.70%)
                                                  f99.99( 95.77%)
   390. (0.00000) RY*(30) C  12           s(  0.03%)p 4.78(  0.16%)d11.63(  0.40%)
                                                  f99.99( 99.40%)
   391. (0.00000) RY*(31) C  12           s(  0.33%)p 1.27(  0.42%)d 3.21(  1.06%)
                                                  f99.99( 98.19%)
   392. (0.00000) RY*(32) C  12           s(  0.02%)p22.99(  0.38%)d21.21(  0.35%)
                                                  f99.99( 99.25%)
   393. (0.00000) RY*(33) C  12           s(  0.04%)p12.45(  0.47%)d47.11(  1.76%)
                                                  f99.99( 97.74%)
   394. (0.00000) RY*(34) C  12           s(  0.54%)p 0.88(  0.47%)d 4.21(  2.27%)
                                                  f99.99( 96.72%)
   395. (0.00018) RY*( 1) H  13           s( 27.32%)p 2.60( 70.95%)d 0.06(  1.73%)
                                           -0.0153 -0.3665  0.3677  0.0579 -0.5577
                                           -0.0840  0.0039 -0.3748 -0.3878  0.0106
                                           -0.1758 -0.2639  0.0010 -0.0272  0.0177
                                           -0.0112 -0.1000  0.0784
   396. (0.00013) RY*( 2) H  13           s( 67.35%)p 0.47( 31.32%)d 0.02(  1.34%)
                                           -0.0023  0.7794  0.2565 -0.0160 -0.4683
                                            0.1618 -0.0702  0.1734 -0.0316  0.0081
                                            0.1683 -0.0564  0.0108 -0.0617 -0.0081
                                            0.0399 -0.0776  0.0432
   397. (0.00006) RY*( 3) H  13           s(  0.59%)p99.99( 94.44%)d 8.49(  4.97%)
   398. (0.00004) RY*( 4) H  13           s( 30.28%)p 2.19( 66.24%)d 0.11(  3.48%)
   399. (0.00003) RY*( 5) H  13           s(  4.05%)p21.09( 85.41%)d 2.60( 10.54%)
   400. (0.00000) RY*( 6) H  13           s(  0.36%)p99.99( 99.62%)d 0.04(  0.02%)
   401. (0.00000) RY*( 7) H  13           s( 88.87%)p 0.12( 11.05%)d 0.00(  0.08%)
   402. (0.00000) RY*( 8) H  13           s(  5.58%)p16.88( 94.26%)d 0.03(  0.16%)
   403. (0.00000) RY*( 9) H  13           s(  0.04%)p99.99( 99.96%)d 0.16(  0.01%)
   404. (0.00000) RY*(10) H  13           s( 72.19%)p 0.38( 27.54%)d 0.00(  0.27%)
   405. (0.00000) RY*(11) H  13           s(  2.43%)p40.09( 97.53%)d 0.01(  0.04%)
   406. (0.00000) RY*(12) H  13           s(  0.03%)p99.99( 99.90%)d 2.14(  0.07%)
   407. (0.00000) RY*(13) H  13           s(  0.15%)p 7.58(  1.16%)d99.99( 98.69%)
   408. (0.00000) RY*(14) H  13           s(  0.01%)p63.95(  0.89%)d99.99( 99.10%)
   409. (0.00000) RY*(15) H  13           s(  0.05%)p73.61(  3.86%)d99.99( 96.09%)
   410. (0.00000) RY*(16) H  13           s(  0.60%)p10.15(  6.12%)d99.99( 93.27%)
   411. (0.00000) RY*(17) H  13           s(  0.16%)p60.63(  9.68%)d99.99( 90.16%)
   412. (0.00025) RY*( 1) H  14           s( 57.22%)p 0.73( 41.86%)d 0.02(  0.92%)
                                            0.0112  0.7436 -0.1357 -0.0277 -0.3114
                                           -0.2436  0.0007 -0.0773  0.0209  0.0101
                                           -0.4285 -0.2683 -0.0136 -0.0525 -0.0326
                                            0.0387  0.0092  0.0617
   413. (0.00011) RY*( 2) H  14           s( 42.51%)p 1.28( 54.33%)d 0.07(  3.16%)
                                           -0.0117  0.4511  0.4604  0.0974 -0.2298
                                            0.2321 -0.0330 -0.0573 -0.3082 -0.0425
                                            0.5703  0.0931  0.0403 -0.0089  0.1184
                                           -0.0863  0.0112 -0.0996
   414. (0.00007) RY*( 3) H  14           s( 10.65%)p 7.62( 81.18%)d 0.77(  8.18%)
   415. (0.00004) RY*( 4) H  14           s(  9.43%)p 9.35( 88.20%)d 0.25(  2.38%)
   416. (0.00003) RY*( 5) H  14           s(  0.72%)p99.99( 94.53%)d 6.61(  4.76%)
   417. (0.00000) RY*( 6) H  14           s(  0.30%)p99.99( 99.61%)d 0.30(  0.09%)
   418. (0.00001) RY*( 7) H  14           s( 90.56%)p 0.09(  8.40%)d 0.01(  1.04%)
   419. (0.00001) RY*( 8) H  14           s( 20.28%)p 3.63( 73.53%)d 0.31(  6.19%)
   420. (0.00000) RY*( 9) H  14           s(  0.14%)p99.99( 99.84%)d 0.12(  0.02%)
   421. (0.00001) RY*(10) H  14           s( 51.74%)p 0.93( 47.98%)d 0.01(  0.29%)
   422. (0.00001) RY*(11) H  14           s( 12.13%)p 7.22( 87.57%)d 0.03(  0.31%)
   423. (0.00000) RY*(12) H  14           s(  0.23%)p99.99( 99.73%)d 0.18(  0.04%)
   424. (0.00000) RY*(13) H  14           s(  1.40%)p 3.90(  5.47%)d66.39( 93.13%)
   425. (0.00000) RY*(14) H  14           s(  0.77%)p 9.90(  7.62%)d99.99( 91.61%)
   426. (0.00000) RY*(15) H  14           s(  0.66%)p 9.38(  6.21%)d99.99( 93.13%)
   427. (0.00000) RY*(16) H  14           s(  0.42%)p 5.79(  2.43%)d99.99( 97.15%)
   428. (0.00000) RY*(17) H  14           s(  0.92%)p 1.58(  1.46%)d99.99( 97.62%)
   429. (0.00023) RY*( 1) H  15           s( 54.44%)p 0.82( 44.54%)d 0.02(  1.01%)
                                            0.0121  0.7217 -0.1496 -0.0322 -0.2465
                                           -0.1940  0.0051 -0.4618 -0.2478  0.0128
                                            0.2032  0.1758 -0.0033 -0.0804 -0.0340
                                           -0.0079 -0.0435 -0.0237
   430. (0.00012) RY*( 2) H  15           s( 17.74%)p 4.46( 79.10%)d 0.18(  3.16%)
                                           -0.0103  0.2903  0.2974  0.0674 -0.3390
                                           -0.0490 -0.0147  0.1803 -0.1513 -0.0215
                                           -0.6653 -0.4105 -0.0803 -0.0022 -0.0564
                                           -0.0433  0.0295  0.1603
   431. (0.00010) RY*( 3) H  15           s( 39.31%)p 1.46( 57.39%)d 0.08(  3.30%)
   432. (0.00003) RY*( 4) H  15           s( 10.81%)p 7.92( 85.52%)d 0.34(  3.67%)
   433. (0.00001) RY*( 5) H  15           s( 35.26%)p 1.83( 64.55%)d 0.01(  0.19%)
   434. (0.00001) RY*( 6) H  15           s( 25.45%)p 2.63( 67.04%)d 0.30(  7.51%)
   435. (0.00000) RY*( 7) H  15           s(  1.29%)p76.06( 98.41%)d 0.23(  0.30%)
   436. (0.00000) RY*( 8) H  15           s(  7.94%)p11.58( 91.93%)d 0.02(  0.13%)
   437. (0.00000) RY*( 9) H  15           s(  0.24%)p99.99( 99.75%)d 0.07(  0.02%)
   438. (0.00001) RY*(10) H  15           s( 97.88%)p 0.02(  2.10%)d 0.00(  0.03%)
   439. (0.00001) RY*(11) H  15           s(  3.64%)p26.36( 95.94%)d 0.11(  0.42%)
   440. (0.00000) RY*(12) H  15           s(  0.11%)p99.99( 99.86%)d 0.28(  0.03%)
   441. (0.00000) RY*(13) H  15           s(  4.47%)p 1.14(  5.11%)d20.21( 90.42%)
   442. (0.00000) RY*(14) H  15           s(  0.28%)p 1.65(  0.47%)d99.99( 99.25%)
   443. (0.00000) RY*(15) H  15           s(  0.37%)p 3.85(  1.44%)d99.99( 98.19%)
   444. (0.00000) RY*(16) H  15           s(  0.66%)p 1.31(  0.86%)d99.99( 98.48%)
   445. (0.00000) RY*(17) H  15           s(  0.20%)p30.05(  5.91%)d99.99( 93.89%)
   446. (0.00100) RY*( 1) C  16           s(  1.36%)p67.82( 92.32%)d 4.59(  6.24%)
                                                  f 0.05(  0.07%)
                                            0.0000 -0.0003  0.1109 -0.0329  0.0154
                                            0.0149 -0.3198  0.0430  0.0134  0.0085
                                           -0.8867  0.0326  0.0237  0.0016  0.1746
                                            0.0125 -0.0072  0.0716 -0.0335 -0.0611
                                            0.0773 -0.0371 -0.0068  0.0475 -0.0876
                                           -0.0294  0.1317 -0.0913 -0.0641 -0.0623
                                            0.0173  0.0169  0.0014  0.0003 -0.0055
                                           -0.0043 -0.0117 -0.0228  0.0058
   447. (0.00041) RY*( 2) C  16           s( 30.05%)p 1.59( 47.86%)d 0.71( 21.33%)
                                                  f 0.03(  0.76%)
                                            0.0000  0.0101  0.5458 -0.0361 -0.0355
                                            0.0155  0.6076  0.0842  0.1212 -0.0061
                                           -0.2037  0.0149  0.0314  0.0078  0.2065
                                            0.0443 -0.0006 -0.1409  0.1024 -0.0534
                                           -0.1162  0.0148  0.0629 -0.0288  0.0401
                                           -0.0694 -0.3045  0.2222 -0.0180  0.0854
                                           -0.0663 -0.0329 -0.0284  0.0268  0.0239
                                            0.0075 -0.0103  0.0459 -0.0566
   448. (0.00037) RY*( 3) C  16           s(  0.90%)p48.92( 44.26%)d60.32( 54.57%)
                                                  f 0.29(  0.26%)
                                            0.0000  0.0013  0.0916  0.0255  0.0032
                                            0.0042 -0.1549 -0.0604  0.0219  0.0073
                                            0.1502  0.0432 -0.0171  0.0117  0.5968
                                            0.1828  0.0006 -0.0042  0.0350 -0.0005
                                           -0.2565  0.3363 -0.0389 -0.3706  0.3061
                                           -0.0548  0.2401 -0.2408  0.0191  0.1132
                                           -0.0281  0.0214 -0.0057  0.0267  0.0103
                                            0.0319  0.0064 -0.0088  0.0251
   449. (0.00014) RY*( 4) C  16           s(  0.33%)p99.99( 49.54%)d99.99( 49.23%)
                                                  f 2.72(  0.90%)
                                            0.0000  0.0029 -0.0049  0.0531  0.0211
                                            0.0245  0.0970 -0.0686 -0.0601 -0.0252
                                            0.1538 -0.1119  0.0790 -0.0122  0.5756
                                           -0.2677  0.1757  0.0416 -0.0322  0.1232
                                            0.5467 -0.0190  0.0808  0.3526 -0.1025
                                            0.0045 -0.0205 -0.0846 -0.0207 -0.0402
                                            0.0757  0.1356  0.0169  0.0515 -0.0365
                                            0.0072 -0.0409 -0.0473  0.0273
   450. (0.00011) RY*( 5) C  16           s(  3.87%)p11.34( 43.86%)d12.93( 50.01%)
                                                  f 0.59(  2.27%)
                                            0.0000 -0.0033  0.1665 -0.0639 -0.0827
                                           -0.0311 -0.5445  0.2073  0.1388  0.0134
                                            0.1410 -0.1764  0.0066 -0.0333  0.0744
                                           -0.0170  0.1441  0.2522  0.0401 -0.0097
                                           -0.1998  0.0301  0.1462  0.1699  0.0446
                                           -0.0803 -0.5575  0.1281 -0.0021  0.0759
                                            0.0095  0.0466 -0.0423  0.0552  0.0008
                                            0.0766 -0.0243  0.0880 -0.0601
   451. (0.00005) RY*( 6) C  16           s(  0.43%)p50.65( 21.83%)d99.99( 68.78%)
                                                  f20.79(  8.96%)
   452. (0.00000) RY*( 7) C  16           s( 98.89%)p 0.00(  0.39%)d 0.01(  0.67%)
                                                  f 0.00(  0.05%)
   453. (0.00001) RY*( 8) C  16           s(  0.21%)p99.99( 79.83%)d90.82( 19.01%)
                                                  f 4.55(  0.95%)
   454. (0.00000) RY*( 9) C  16           s(  0.03%)p99.99( 99.45%)d19.11(  0.52%)
                                                  f 0.13(  0.00%)
   455. (0.00000) RY*(10) C  16           s( 98.83%)p 0.00(  0.14%)d 0.01(  0.95%)
                                                  f 0.00(  0.08%)
   456. (0.00000) RY*(11) C  16           s(  1.78%)p46.90( 83.60%)d 8.06( 14.37%)
                                                  f 0.14(  0.25%)
   457. (0.00000) RY*(12) C  16           s(  0.41%)p99.99( 95.79%)d 8.69(  3.60%)
                                                  f 0.47(  0.20%)
   458. (0.00001) RY*(13) C  16           s(  0.02%)p99.99(  8.26%)d99.99( 90.79%)
                                                  f49.06(  0.93%)
   459. (0.00000) RY*(14) C  16           s(  0.37%)p 3.88(  1.42%)d99.99( 97.73%)
                                                  f 1.31(  0.48%)
   460. (0.00000) RY*(15) C  16           s(  0.36%)p 3.36(  1.20%)d99.99( 98.41%)
                                                  f 0.10(  0.03%)
   461. (0.00001) RY*(16) C  16           s( 45.03%)p 0.51( 23.05%)d 0.69( 31.12%)
                                                  f 0.02(  0.80%)
   462. (0.00000) RY*(17) C  16           s(  0.70%)p14.29( 10.05%)d99.99( 89.02%)
                                                  f 0.33(  0.23%)
   463. (0.00000) RY*(18) C  16           s(  0.20%)p 4.15(  0.82%)d99.99( 98.90%)
                                                  f 0.38(  0.08%)
   464. (0.00000) RY*(19) C  16           s(  5.93%)p15.24( 90.32%)d 0.62(  3.69%)
                                                  f 0.01(  0.07%)
   465. (0.00000) RY*(20) C  16           s(  0.12%)p38.36(  4.76%)d99.99( 94.99%)
                                                  f 0.99(  0.12%)
   466. (0.00000) RY*(21) C  16           s(  0.34%)p 1.65(  0.56%)d99.99( 99.08%)
                                                  f 0.05(  0.02%)
   467. (0.00000) RY*(22) C  16           s(  5.94%)p15.09( 89.62%)d 0.66(  3.90%)
                                                  f 0.09(  0.55%)
   468. (0.00000) RY*(23) C  16           s(  1.80%)p 2.75(  4.95%)d51.72( 93.17%)
                                                  f 0.04(  0.08%)
   469. (0.00000) RY*(24) C  16           s(  0.02%)p16.90(  0.41%)d99.99( 99.57%)
                                                  f 0.02(  0.00%)
   470. (0.00001) RY*(25) C  16           s(  0.38%)p 3.12(  1.20%)d99.99( 98.35%)
                                                  f 0.17(  0.06%)
   471. (0.00000) RY*(26) C  16           s(  0.12%)p 2.20(  0.27%)d99.99( 99.60%)
                                                  f 0.08(  0.01%)
   472. (0.00000) RY*(27) C  16           s(  0.01%)p 1.00(  1.51%)d65.17( 98.43%)
                                                  f 0.04(  0.06%)
   473. (0.00000) RY*(28) C  16           s(  0.05%)p 1.97(  0.11%)d 6.82(  0.37%)
                                                  f99.99( 99.47%)
   474. (0.00000) RY*(29) C  16           s(  0.07%)p 6.59(  0.43%)d 5.30(  0.35%)
                                                  f99.99( 99.16%)
   475. (0.00000) RY*(30) C  16           s(  0.02%)p 3.12(  0.06%)d 8.65(  0.17%)
                                                  f99.99( 99.75%)
   476. (0.00000) RY*(31) C  16           s(  0.05%)p 6.50(  0.31%)d 8.57(  0.41%)
                                                  f99.99( 99.24%)
   477. (0.00000) RY*(32) C  16           s(  0.32%)p 2.16(  0.69%)d13.38(  4.26%)
                                                  f99.99( 94.74%)
   478. (0.00000) RY*(33) C  16           s(  0.14%)p 2.51(  0.36%)d10.56(  1.52%)
                                                  f99.99( 97.97%)
   479. (0.00000) RY*(34) C  16           s(  0.93%)p 1.54(  1.43%)d 6.74(  6.26%)
                                                  f98.52( 91.39%)
   480. (0.00020) RY*( 1) H  17           s( 69.86%)p 0.42( 29.28%)d 0.01(  0.86%)
                                            0.0043  0.8274 -0.1152 -0.0266 -0.0730
                                           -0.3385  0.0663 -0.0849  0.0245 -0.0399
                                            0.2785  0.2855  0.0080 -0.0383  0.0463
                                            0.0003  0.0621 -0.0332
   481. (0.00013) RY*( 2) H  17           s( 29.37%)p 2.32( 68.24%)d 0.08(  2.39%)
                                           -0.0085  0.2841  0.4592 -0.0463  0.6520
                                           -0.0242  0.0243 -0.1801  0.0482 -0.0465
                                           -0.0902 -0.4574 -0.0427  0.0051  0.0368
                                            0.0208 -0.0860  0.1210
   482. (0.00005) RY*( 3) H  17           s(  1.32%)p70.16( 92.50%)d 4.69(  6.19%)
   483. (0.00006) RY*( 4) H  17           s( 21.39%)p 3.58( 76.65%)d 0.09(  1.96%)
   484. (0.00003) RY*( 5) H  17           s(  2.58%)p36.27( 93.70%)d 1.44(  3.71%)
   485. (0.00002) RY*( 6) H  17           s(  1.07%)p90.17( 96.13%)d 2.63(  2.81%)
   486. (0.00000) RY*( 7) H  17           s( 94.06%)p 0.06(  5.91%)d 0.00(  0.04%)
   487. (0.00000) RY*( 8) H  17           s( 70.53%)p 0.41( 28.89%)d 0.01(  0.58%)
   488. (0.00000) RY*( 9) H  17           s(  0.16%)p99.99( 99.78%)d 0.36(  0.06%)
   489. (0.00001) RY*(10) H  17           s(  7.74%)p11.90( 92.14%)d 0.02(  0.12%)
   490. (0.00000) RY*(11) H  17           s(  0.09%)p99.99( 99.87%)d 0.37(  0.04%)
   491. (0.00000) RY*(12) H  17           s(  0.33%)p99.99( 99.66%)d 0.03(  0.01%)
   492. (0.00000) RY*(13) H  17           s(  0.30%)p 6.97(  2.09%)d99.99( 97.62%)
   493. (0.00000) RY*(14) H  17           s(  0.18%)p33.91(  5.95%)d99.99( 93.87%)
   494. (0.00000) RY*(15) H  17           s(  0.08%)p72.89(  5.61%)d99.99( 94.31%)
   495. (0.00000) RY*(16) H  17           s(  0.53%)p 2.10(  1.12%)d99.99( 98.35%)
   496. (0.00000) RY*(17) H  17           s(  0.45%)p 5.41(  2.45%)d99.99( 97.10%)
   497. (0.00022) RY*( 1) H  18           s( 65.68%)p 0.52( 33.93%)d 0.01(  0.38%)
                                            0.0049  0.8075 -0.0486 -0.0482  0.2098
                                           -0.1320  0.0390 -0.3351 -0.2409 -0.0175
                                            0.0012 -0.3175  0.0698 -0.0179  0.0225
                                            0.0097  0.0538 -0.0016
   498. (0.00013) RY*( 2) H  18           s( 18.42%)p 4.27( 78.59%)d 0.16(  2.99%)
                                           -0.0060  0.0149  0.4227 -0.0724  0.5850
                                           -0.1782 -0.0009  0.0396  0.3437  0.0031
                                            0.5170  0.1423  0.0685 -0.0621 -0.1453
                                            0.0255 -0.0621  0.0215
   499. (0.00008) RY*( 3) H  18           s( 32.34%)p 2.00( 64.80%)d 0.09(  2.86%)
   500. (0.00006) RY*( 4) H  18           s(  3.24%)p27.82( 90.15%)d 2.04(  6.61%)
   501. (0.00002) RY*( 5) H  18           s(  2.03%)p48.04( 97.33%)d 0.32(  0.64%)
   502. (0.00002) RY*( 6) H  18           s(  0.79%)p99.99( 96.19%)d 3.84(  3.02%)
   503. (0.00000) RY*( 7) H  18           s( 92.75%)p 0.08(  7.23%)d 0.00(  0.02%)
   504. (0.00000) RY*( 8) H  18           s( 75.98%)p 0.32( 24.01%)d 0.00(  0.01%)
   505. (0.00000) RY*( 9) H  18           s(  0.08%)p99.99( 99.92%)d 0.00(  0.00%)
   506. (0.00000) RY*(10) H  18           s(  6.38%)p14.67( 93.61%)d 0.00(  0.01%)
   507. (0.00000) RY*(11) H  18           s(  0.06%)p99.99( 99.93%)d 0.20(  0.01%)
   508. (0.00000) RY*(12) H  18           s(  0.31%)p99.99( 99.68%)d 0.03(  0.01%)
   509. (0.00000) RY*(13) H  18           s(  0.77%)p 2.89(  2.23%)d99.99( 96.99%)
   510. (0.00000) RY*(14) H  18           s(  0.77%)p 4.83(  3.73%)d99.99( 95.50%)
   511. (0.00000) RY*(15) H  18           s(  0.11%)p20.71(  2.27%)d99.99( 97.62%)
   512. (0.00000) RY*(16) H  18           s(  0.23%)p12.31(  2.78%)d99.99( 96.99%)
   513. (0.00000) RY*(17) H  18           s(  0.12%)p30.52(  3.55%)d99.99( 96.33%)
   514. (0.00023) RY*( 1) H  19           s( 46.99%)p 1.11( 52.35%)d 0.01(  0.67%)
                                            0.0110  0.6702 -0.1258 -0.0689  0.2887
                                            0.1410  0.0268  0.4976  0.3554 -0.0075
                                           -0.1845 -0.1071  0.0013 -0.0318  0.0414
                                           -0.0555  0.0009 -0.0292
   515. (0.00012) RY*( 2) H  19           s( 29.34%)p 2.37( 69.54%)d 0.04(  1.12%)
                                           -0.0063  0.3972  0.3676 -0.0213  0.3734
                                           -0.4149  0.0144 -0.4737  0.0359 -0.0706
                                            0.3392 -0.1896  0.0436  0.0810 -0.0322
                                            0.0502  0.0325 -0.0086
   516. (0.00005) RY*( 3) H  19           s( 35.58%)p 1.77( 63.06%)d 0.04(  1.37%)
   517. (0.00006) RY*( 4) H  19           s(  0.05%)p99.99( 94.07%)d99.99(  5.88%)
   518. (0.00004) RY*( 5) H  19           s(  0.76%)p99.99( 96.02%)d 4.21(  3.22%)
   519. (0.00002) RY*( 6) H  19           s( 12.96%)p 6.24( 80.90%)d 0.47(  6.14%)
   520. (0.00003) RY*( 7) H  19           s(  7.13%)p12.63( 90.00%)d 0.40(  2.87%)
   521. (0.00000) RY*( 8) H  19           s( 83.84%)p 0.19( 16.11%)d 0.00(  0.06%)
   522. (0.00000) RY*( 9) H  19           s(  0.48%)p99.99( 99.49%)d 0.06(  0.03%)
   523. (0.00000) RY*(10) H  19           s(  0.05%)p99.99( 99.83%)d 2.86(  0.13%)
   524. (0.00001) RY*(11) H  19           s( 79.61%)p 0.25( 20.08%)d 0.00(  0.31%)
   525. (0.00000) RY*(12) H  19           s(  1.37%)p72.02( 98.62%)d 0.01(  0.01%)
   526. (0.00000) RY*(13) H  19           s(  0.44%)p 7.84(  3.44%)d99.99( 96.12%)
   527. (0.00000) RY*(14) H  19           s(  0.13%)p33.11(  4.28%)d99.99( 95.59%)
   528. (0.00000) RY*(15) H  19           s(  0.41%)p12.57(  5.14%)d99.99( 94.46%)
   529. (0.00000) RY*(16) H  19           s(  0.80%)p 4.57(  3.66%)d99.99( 95.54%)
   530. (0.00000) RY*(17) H  19           s(  0.14%)p24.44(  3.37%)d99.99( 96.49%)
   531. (0.00045) RY*( 1)Cu  20           s(  0.20%)p99.99( 93.25%)d28.61(  5.77%)
                                                  f 3.82(  0.77%)g 0.02(  0.00%)
                                            0.0000  0.0000  0.0000  0.0398 -0.0132
                                           -0.0108  0.0117 -0.0018  0.0000 -0.0002
                                            0.0000  0.0000 -0.1371  0.9117  0.0082
                                           -0.0043  0.0004  0.0000  0.0000  0.0578
                                           -0.1031  0.0129 -0.0051 -0.0003  0.0000
                                            0.0000 -0.2565 -0.0322 -0.0369  0.0040
                                           -0.0003 -0.0026  0.0264 -0.1016  0.0030
                                           -0.0001  0.0189  0.0011 -0.0055 -0.0003
                                           -0.1457  0.0597  0.0043 -0.0004 -0.1455
                                            0.0027 -0.0031 -0.0015  0.0108 -0.0131
                                           -0.0031 -0.0434  0.0105  0.0005  0.0369
                                           -0.0172  0.0020 -0.0016  0.0027 -0.0001
                                            0.0092  0.0075  0.0001  0.0278 -0.0103
                                            0.0001  0.0187 -0.0400  0.0035  0.0326
                                            0.0001 -0.0008  0.0004  0.0014  0.0025
                                            0.0007 -0.0036  0.0021 -0.0021  0.0012
                                            0.0008
   532. (0.00032) RY*( 2)Cu  20           s( 12.40%)p 4.94( 61.25%)d 1.86( 23.07%)
                                                  f 0.26(  3.27%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000 -0.1725  0.2940
                                            0.0143 -0.0873 -0.0010  0.0001 -0.0003
                                            0.0000  0.0000 -0.0169 -0.0384 -0.0847
                                           -0.0009 -0.0001  0.0000  0.0000 -0.3714
                                           -0.3017 -0.0497 -0.0020  0.0002  0.0000
                                            0.0000 -0.0109  0.6093 -0.0274 -0.0045
                                            0.0002 -0.0012 -0.2100  0.0005 -0.0199
                                            0.0039  0.1431  0.0161  0.0063 -0.0003
                                           -0.0567 -0.0251  0.0190 -0.0016 -0.3500
                                           -0.0261  0.0162  0.0029  0.1933 -0.0194
                                           -0.0055  0.0509 -0.0192  0.0008 -0.0459
                                           -0.0027  0.0009 -0.0394 -0.0058 -0.0006
                                            0.0083 -0.0285  0.0023 -0.0726  0.0000
                                            0.0008 -0.0889  0.0072  0.0009  0.0975
                                            0.0486 -0.0064 -0.0010 -0.0034 -0.0056
                                           -0.0004  0.0025 -0.0058  0.0009  0.0046
                                            0.0046
   533. (0.00028) RY*( 3)Cu  20           s( 11.51%)p 6.34( 72.99%)d 1.21( 13.87%)
                                                  f 0.14(  1.63%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.1663  0.2636
                                            0.1335 -0.0081  0.0005  0.0000 -0.0001
                                            0.0000  0.0000 -0.0883 -0.0403  0.0250
                                            0.0066 -0.0004  0.0000  0.0000 -0.4070
                                           -0.2944  0.0116 -0.0047  0.0002  0.0000
                                            0.0000 -0.0368 -0.6708  0.1268 -0.0007
                                            0.0001 -0.0002  0.0881  0.0292  0.0090
                                            0.0010  0.0115 -0.0053  0.0002  0.0012
                                            0.2487 -0.0186 -0.0096 -0.0017 -0.2507
                                           -0.0645 -0.0104  0.0001 -0.0029 -0.0216
                                           -0.0013  0.0211  0.0128 -0.0027  0.0550
                                            0.0171 -0.0009 -0.0112  0.0173 -0.0026
                                           -0.0374 -0.0021 -0.0009 -0.0009  0.0101
                                           -0.0017  0.0436  0.0077  0.0004  0.0882
                                            0.0254 -0.0035 -0.0039 -0.0008 -0.0004
                                            0.0005 -0.0019 -0.0002  0.0022  0.0029
                                            0.0018
   534. (0.00015) RY*( 4)Cu  20           s( 52.82%)p 0.12(  6.33%)d 0.74( 38.93%)
                                                  f 0.04(  1.92%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0772  0.5596
                                           -0.4562 -0.0313 -0.0021 -0.0002  0.0003
                                            0.0000  0.0000 -0.0472  0.0649  0.0411
                                            0.0025  0.0000  0.0000  0.0000 -0.1789
                                            0.0795  0.0190 -0.0023  0.0007  0.0000
                                            0.0000 -0.1251  0.0132 -0.0252  0.0009
                                           -0.0002 -0.0014  0.0246 -0.0396 -0.0055
                                            0.0000 -0.3123  0.0177  0.0139  0.0018
                                           -0.0048  0.0241 -0.0010  0.0014  0.5240
                                            0.0164 -0.0083  0.0008  0.1161 -0.0080
                                            0.0039  0.0041  0.0078  0.0003  0.0084
                                           -0.0057  0.0006 -0.0824 -0.0049  0.0010
                                            0.0116  0.0148 -0.0008  0.0525  0.0212
                                           -0.0028 -0.0183 -0.0117  0.0015 -0.0746
                                           -0.0503  0.0067 -0.0028  0.0015  0.0006
                                           -0.0005 -0.0012  0.0010 -0.0016  0.0019
                                            0.0030
   535. (0.00006) RY*( 5)Cu  20           s( 10.25%)p 1.15( 11.76%)d 6.40( 65.66%)
                                                  f 1.20( 12.28%)g 0.00(  0.04%)
   536. (0.00003) RY*( 6)Cu  20           s( 70.52%)p 0.33( 23.37%)d 0.05(  3.59%)
                                                  f 0.04(  2.50%)g 0.00(  0.02%)
   537. (0.00002) RY*( 7)Cu  20           s(  8.23%)p 1.28( 10.52%)d 6.38( 52.51%)
                                                  f 3.48( 28.60%)g 0.02(  0.14%)
   538. (0.00000) RY*( 8)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   539. (0.00000) RY*( 9)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   540. (0.00000) RY*(10)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   541. (0.00000) RY*(11)Cu  20           s(  0.25%)p99.99( 99.44%)d 1.03(  0.26%)
                                                  f 0.18(  0.05%)g 0.00(  0.00%)
   542. (0.00000) RY*(12)Cu  20           s(  0.00%)p 1.00( 99.95%)d 0.00(  0.04%)
                                                  f 0.00(  0.01%)g 0.00(  0.00%)
   543. (0.00000) RY*(13)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   544. (0.00000) RY*(14)Cu  20           s( 91.67%)p 0.04(  3.71%)d 0.05(  4.35%)
                                                  f 0.00(  0.27%)g 0.00(  0.00%)
   545. (0.00000) RY*(15)Cu  20           s( 99.98%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
   546. (0.00000) RY*(16)Cu  20           s(  0.99%)p98.23( 96.90%)d 1.65(  1.63%)
                                                  f 0.49(  0.49%)g 0.00(  0.00%)
   547. (0.00000) RY*(17)Cu  20           s(  0.00%)p 1.00( 99.99%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)
   548. (0.00000) RY*(18)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   549. (0.00000) RY*(19)Cu  20           s(  7.66%)p 0.98(  7.48%)d11.04( 84.52%)
                                                  f 0.04(  0.34%)g 0.00(  0.00%)
   550. (0.00000) RY*(20)Cu  20           s(  1.29%)p 1.12(  1.44%)d75.03( 96.79%)
                                                  f 0.37(  0.48%)g 0.00(  0.00%)
   551. (0.00000) RY*(21)Cu  20           s(  0.09%)p 0.45(  0.04%)d99.99( 99.83%)
                                                  f 0.31(  0.03%)g 0.00(  0.00%)
   552. (0.00000) RY*(22)Cu  20           s(  0.38%)p99.99( 99.03%)d 0.95(  0.36%)
                                                  f 0.61(  0.23%)g 0.00(  0.00%)
   553. (0.00000) RY*(23)Cu  20           s(  0.97%)p 0.42(  0.41%)d99.99( 98.16%)
                                                  f 0.47(  0.46%)g 0.00(  0.00%)
   554. (0.00000) RY*(24)Cu  20           s(  0.11%)p 0.57(  0.06%)d99.99( 99.79%)
                                                  f 0.42(  0.05%)g 0.00(  0.00%)
   555. (0.00000) RY*(25)Cu  20           s(  5.72%)p 2.10( 12.00%)d14.26( 81.50%)
                                                  f 0.14(  0.78%)g 0.00(  0.00%)
   556. (0.00000) RY*(26)Cu  20           s(  1.01%)p 1.31(  1.33%)d96.02( 97.24%)
                                                  f 0.42(  0.42%)g 0.00(  0.00%)
   557. (0.00000) RY*(27)Cu  20           s(  0.01%)p 1.00(  0.02%)d99.99( 99.96%)
                                                  f 0.73(  0.01%)g 0.00(  0.00%)
   558. (0.00000) RY*(28)Cu  20           s(  0.02%)p99.99( 99.94%)d 1.77(  0.03%)
                                                  f 0.73(  0.01%)g 0.00(  0.00%)
   559. (0.00000) RY*(29)Cu  20           s(  0.08%)p 9.39(  0.79%)d99.99( 98.94%)
                                                  f 2.25(  0.19%)g 0.00(  0.00%)
   560. (0.00000) RY*(30)Cu  20           s(  0.00%)p 1.00(  0.02%)d99.99( 99.96%)
                                                  f 0.68(  0.02%)g 0.00(  0.00%)
   561. (0.00000) RY*(31)Cu  20           s(  3.62%)p 0.26(  0.94%)d26.28( 95.24%)
                                                  f 0.05(  0.19%)g 0.00(  0.00%)
   562. (0.00000) RY*(32)Cu  20           s(  0.77%)p 0.36(  0.28%)d99.99( 98.92%)
                                                  f 0.03(  0.02%)g 0.00(  0.00%)
   563. (0.00000) RY*(33)Cu  20           s(  0.06%)p 1.17(  0.07%)d99.99( 99.87%)
                                                  f 0.06(  0.00%)g 0.00(  0.00%)
   564. (0.00000) RY*(34)Cu  20           s(  0.47%)p 4.22(  1.97%)d 1.11(  0.52%)
                                                  f99.99( 97.04%)
   565. (0.00000) RY*(35)Cu  20           s(  0.01%)p 1.00(  0.12%)d 0.24(  0.03%)
                                                  f99.99( 99.84%)g 0.00(  0.00%)
   566. (0.00000) RY*(36)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)
   567. (0.00000) RY*(37)Cu  20           s(  0.22%)p 3.81(  0.84%)d 2.30(  0.51%)
                                                  f99.99( 98.43%)g 0.00(  0.00%)
   568. (0.00000) RY*(38)Cu  20           s(  0.00%)p 1.00(  0.08%)d 0.14(  0.01%)
                                                  f99.99( 99.91%)g 0.00(  0.00%)
   569. (0.00000) RY*(39)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   570. (0.00000) RY*(40)Cu  20           s(  0.84%)p 1.20(  1.01%)d 3.26(  2.75%)
                                                  f99.99( 95.39%)g 0.00(  0.00%)
   571. (0.00000) RY*(41)Cu  20           s(  0.06%)p 0.39(  0.02%)d 2.11(  0.13%)
                                                  f99.99( 99.79%)g 0.00(  0.00%)
   572. (0.00000) RY*(42)Cu  20           s(  0.01%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)g 0.00(  0.00%)
   573. (0.00000) RY*(43)Cu  20           s(  0.18%)p 2.46(  0.46%)d 7.47(  1.38%)
                                                  f99.99( 97.98%)g 0.00(  0.00%)
   574. (0.00000) RY*(44)Cu  20           s(  0.06%)p 3.17(  0.20%)d 1.81(  0.11%)
                                                  f99.99( 99.62%)g 0.00(  0.00%)
   575. (0.00000) RY*(45)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)g 0.00(  0.00%)
   576. (0.00000) RY*(46)Cu  20           s(  0.34%)p 6.81(  2.28%)d 6.42(  2.16%)
                                                  f99.99( 95.22%)g 0.00(  0.00%)
   577. (0.00000) RY*(47)Cu  20           s(  0.05%)p 1.01(  0.05%)d 1.90(  0.09%)
                                                  f99.99( 99.81%)g 0.00(  0.00%)
   578. (0.00000) RY*(48)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)g 0.00(  0.00%)
   579. (0.00000) RY*(49)Cu  20           s(  5.58%)p 0.61(  3.40%)d 2.48( 13.86%)
                                                  f13.83( 77.15%)g 0.00(  0.00%)
   580. (0.00000) RY*(50)Cu  20           s(  0.16%)p 1.82(  0.28%)d 1.44(  0.22%)
                                                  f99.99( 99.34%)g 0.00(  0.00%)
   581. (0.00000) RY*(51)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)
   582. (0.00000) RY*(52)Cu  20           s(  1.77%)p 1.74(  3.08%)d 5.91( 10.49%)
                                                  f47.70( 84.65%)g 0.00(  0.00%)
   583. (0.00000) RY*(53)Cu  20           s(  0.07%)p 2.72(  0.20%)d 8.01(  0.59%)
                                                  f99.99( 99.14%)g 0.00(  0.00%)
   584. (0.00000) RY*(54)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f99.99( 99.99%)
   585. (0.00000) RY*(55)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   586. (0.00000) RY*(56)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   587. (0.00000) RY*(57)Cu  20           s(  0.00%)p 0.00(  0.01%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   588. (0.00000) RY*(58)Cu  20           s(  0.01%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)g 1.00( 99.98%)
   589. (0.00000) RY*(59)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   590. (0.00000) RY*(60)Cu  20           s(  0.00%)p 0.00(  0.01%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.98%)
   591. (0.00000) RY*(61)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   592. (0.00000) RY*(62)Cu  20           s(  0.01%)p 1.38(  0.02%)d 3.35(  0.04%)
                                                  f 1.33(  0.02%)g99.99( 99.91%)
   593. (0.00000) RY*(63)Cu  20           s(  0.02%)p 0.41(  0.01%)d 1.60(  0.03%)
                                                  f 0.86(  0.02%)g99.99( 99.93%)
   594. (0.01006) BD*( 1) C   1 - O   2  
                ( 65.74%)   0.8108* C   1 s( 31.21%)p 2.20( 68.66%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5576 -0.0336 -0.0018 -0.0028
                                           -0.1007 -0.0092 -0.0002 -0.0010  0.7583
                                           -0.0409  0.0063 -0.0040 -0.3150  0.0180
                                           -0.0031  0.0034  0.0108  0.0014 -0.0007
                                           -0.0012  0.0035 -0.0007  0.0158 -0.0151
                                           -0.0016  0.0197 -0.0117 -0.0041  0.0021
                                           -0.0095 -0.0008  0.0064  0.0001 -0.0024
                                            0.0068 -0.0006 -0.0010 -0.0059
                ( 34.26%)  -0.5854* O   2 s( 37.04%)p 1.69( 62.53%)d 0.01(  0.41%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6086 -0.0003 -0.0060 -0.0002
                                            0.0433  0.0017 -0.0024  0.0014 -0.7225
                                            0.0165 -0.0017  0.0008  0.3178 -0.0077
                                            0.0038 -0.0013  0.0015 -0.0056  0.0003
                                           -0.0004  0.0011 -0.0004 -0.0413 -0.0084
                                            0.0001 -0.0438 -0.0079  0.0002 -0.0162
                                           -0.0066  0.0003 -0.0058 -0.0011  0.0018
                                           -0.0080 -0.0003 -0.0026  0.0068
   595. (0.03162) BD*( 1) C   1 - N   3  
                ( 63.19%)   0.7949* C   1 s( 30.47%)p 2.28( 69.41%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001  0.5518 -0.0140 -0.0037  0.0031
                                           -0.6528  0.0108  0.0084  0.0066 -0.5139
                                            0.0237  0.0060  0.0036 -0.0551 -0.0051
                                            0.0015  0.0005 -0.0286  0.0001  0.0026
                                           -0.0003  0.0018 -0.0007 -0.0003  0.0027
                                            0.0009 -0.0033  0.0034  0.0002  0.0152
                                           -0.0009 -0.0008 -0.0005  0.0035  0.0033
                                           -0.0010  0.0007  0.0038 -0.0032
                ( 36.81%)  -0.6067* N   3 s( 36.94%)p 1.70( 62.90%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.6077  0.0012  0.0006  0.0003
                                            0.5957 -0.0080 -0.0039 -0.0014  0.5230
                                            0.0032 -0.0039  0.0007  0.0203 -0.0084
                                           -0.0012 -0.0010  0.0332  0.0017  0.0000
                                            0.0015  0.0017 -0.0014 -0.0016  0.0011
                                            0.0012 -0.0035  0.0026 -0.0005 -0.0210
                                           -0.0012  0.0011 -0.0019 -0.0046 -0.0048
                                            0.0024 -0.0005 -0.0048  0.0052
   596. (0.01715) BD*( 1) C   1 - C  16  
                ( 47.63%)   0.6901* C   1 s( 38.40%)p 1.60( 61.57%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                            0.0002 -0.6190 -0.0286 -0.0028  0.0004
                                           -0.6701 -0.0202 -0.0007  0.0028  0.2246
                                            0.0166  0.0039 -0.0006 -0.3397 -0.0121
                                           -0.0024  0.0019 -0.0061  0.0054  0.0013
                                           -0.0013 -0.0091 -0.0021  0.0036  0.0039
                                            0.0011  0.0032 -0.0065 -0.0013  0.0050
                                            0.0036  0.0006  0.0009 -0.0004 -0.0004
                                            0.0003  0.0006 -0.0003  0.0009
                ( 52.37%)  -0.7237* C  16 s( 26.00%)p 2.84( 73.77%)d 0.01(  0.23%)
                                                  f 0.00(  0.00%)
                                           -0.0004 -0.5097 -0.0149 -0.0013 -0.0008
                                            0.7355 -0.0155  0.0012  0.0004 -0.2446
                                            0.0074 -0.0006  0.0001  0.3694 -0.0090
                                            0.0012 -0.0001  0.0205  0.0006  0.0003
                                           -0.0304 -0.0019  0.0001  0.0094  0.0018
                                           -0.0002 -0.0282  0.0009 -0.0004  0.0092
                                            0.0021 -0.0004  0.0002 -0.0006 -0.0007
                                            0.0037 -0.0019  0.0001 -0.0024
   597. (0.01090) BD*( 1) N   3 - C   4  
                ( 38.18%)   0.6179* N   3 s( 33.51%)p 1.98( 66.37%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5789  0.0070 -0.0018  0.0001
                                           -0.6960  0.0033  0.0067  0.0005  0.1359
                                            0.0210 -0.0007  0.0001 -0.4004 -0.0006
                                            0.0010 -0.0004 -0.0121  0.0003 -0.0007
                                            0.0229  0.0015 -0.0007 -0.0111  0.0020
                                            0.0006  0.0135  0.0034 -0.0004 -0.0096
                                            0.0018  0.0007  0.0060  0.0006  0.0008
                                           -0.0066  0.0028 -0.0034  0.0016
                ( 61.82%)  -0.7863* C   4 s( 23.72%)p 3.21( 76.18%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.4853  0.0403  0.0002 -0.0004
                                            0.7276 -0.0335 -0.0059 -0.0060 -0.1545
                                            0.0337  0.0004  0.0006  0.4538 -0.0136
                                            0.0010 -0.0037  0.0014 -0.0081 -0.0002
                                            0.0158  0.0179 -0.0016  0.0017 -0.0058
                                           -0.0006  0.0151  0.0076  0.0013 -0.0001
                                           -0.0004 -0.0013  0.0000 -0.0005  0.0022
                                            0.0035 -0.0040 -0.0008  0.0017
   598. (0.00618) BD*( 1) N   3 - H  10  
                ( 27.15%)   0.5211* N   3 s( 29.29%)p 2.41( 70.62%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5412  0.0056 -0.0011  0.0004
                                           -0.0990 -0.0034  0.0011 -0.0003  0.7554
                                           -0.0012  0.0003 -0.0013 -0.3546  0.0006
                                            0.0004  0.0006  0.0062  0.0007  0.0008
                                           -0.0063  0.0012  0.0007  0.0203  0.0030
                                           -0.0001  0.0166  0.0060  0.0003  0.0074
                                            0.0003 -0.0008  0.0055 -0.0012 -0.0021
                                            0.0049  0.0022 -0.0010 -0.0039
                ( 72.85%)  -0.8535* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                           -0.9991 -0.0030  0.0003  0.0002 -0.0015
                                            0.0042 -0.0005  0.0373 -0.0035 -0.0050
                                           -0.0172  0.0036  0.0016 -0.0008 -0.0001
                                           -0.0026 -0.0034 -0.0010
   599. (0.03006) BD*( 1) C   4 - C   5  
                ( 49.50%)   0.7036* C   4 s( 26.84%)p 2.72( 72.98%)d 0.01(  0.18%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.5180 -0.0064 -0.0003 -0.0007
                                            0.6019 -0.0079  0.0002  0.0013 -0.3139
                                           -0.0009 -0.0016  0.0002 -0.5186 -0.0009
                                           -0.0030 -0.0020  0.0205 -0.0007  0.0006
                                            0.0313  0.0030 -0.0011 -0.0140 -0.0030
                                            0.0011 -0.0113  0.0002  0.0003  0.0005
                                           -0.0024  0.0010  0.0001  0.0010 -0.0005
                                           -0.0037  0.0023 -0.0028  0.0008
                ( 50.50%)  -0.7106* C   5 s( 35.23%)p 1.84( 64.73%)d 0.00(  0.05%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.5928 -0.0301 -0.0025 -0.0010
                                           -0.6124 -0.0206  0.0048  0.0024  0.3389
                                            0.0128 -0.0007  0.0009  0.3958  0.0126
                                           -0.0055 -0.0010 -0.0078  0.0086  0.0004
                                           -0.0070  0.0109  0.0008 -0.0037 -0.0068
                                           -0.0007 -0.0009 -0.0069 -0.0002  0.0028
                                            0.0063 -0.0011 -0.0019  0.0002 -0.0001
                                            0.0003 -0.0020  0.0004  0.0019
   600. (0.00688) BD*( 1) C   4 - H   8  
                ( 37.08%)   0.6090* C   4 s( 23.82%)p 3.19( 76.08%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.4877 -0.0177 -0.0003 -0.0005
                                            0.1868  0.0063  0.0001 -0.0002  0.5819
                                            0.0257  0.0003  0.0024 -0.6216  0.0103
                                           -0.0046 -0.0003  0.0036  0.0059 -0.0013
                                           -0.0041 -0.0019 -0.0004 -0.0250 -0.0053
                                            0.0006 -0.0162 -0.0025  0.0008 -0.0042
                                            0.0049  0.0014  0.0002  0.0008  0.0005
                                            0.0049 -0.0046  0.0005  0.0001
                ( 62.92%)  -0.7932* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9997  0.0018  0.0003  0.0000 -0.0001
                                            0.0002 -0.0024  0.0212 -0.0041 -0.0029
                                           -0.0045  0.0126  0.0011 -0.0004  0.0007
                                            0.0017 -0.0002  0.0003
   601. (0.00542) BD*( 1) C   4 - H   9  
                ( 36.90%)   0.6075* C   4 s( 25.71%)p 2.89( 74.19%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5070 -0.0094  0.0000  0.0000
                                           -0.2637 -0.0171  0.0014  0.0025 -0.7325
                                           -0.0167 -0.0008 -0.0014 -0.3677  0.0064
                                            0.0000  0.0021  0.0178  0.0015  0.0003
                                            0.0085  0.0003 -0.0002  0.0146  0.0026
                                            0.0018 -0.0110 -0.0062 -0.0009 -0.0090
                                           -0.0015  0.0016  0.0004  0.0004  0.0030
                                            0.0057 -0.0041  0.0028  0.0022
                ( 63.10%)  -0.7943* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0010 -0.0002  0.0002 -0.0090
                                            0.0010  0.0016 -0.0156  0.0086  0.0019
                                           -0.0019  0.0091 -0.0005 -0.0011  0.0009
                                           -0.0013  0.0012  0.0017
   602. (0.00992) BD*( 1) C   5 - O   6  
                ( 64.92%)   0.8057* C   5 s( 31.37%)p 2.18( 68.50%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5592 -0.0305 -0.0011 -0.0024
                                            0.1433 -0.0067 -0.0011  0.0007  0.6197
                                           -0.0275 -0.0041  0.0028  0.5276 -0.0346
                                           -0.0085  0.0009 -0.0046  0.0039  0.0015
                                           -0.0062  0.0010  0.0020 -0.0186  0.0212
                                            0.0016  0.0130 -0.0077 -0.0023 -0.0044
                                            0.0041  0.0000 -0.0038  0.0016  0.0062
                                           -0.0063  0.0050 -0.0051 -0.0012
                ( 35.08%)  -0.5923* O   6 s( 35.25%)p 1.82( 64.30%)d 0.01(  0.44%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5937 -0.0017 -0.0058 -0.0001
                                           -0.1551  0.0032  0.0002 -0.0005 -0.5661
                                            0.0139  0.0005  0.0000 -0.5459  0.0152
                                           -0.0062  0.0026  0.0121  0.0062 -0.0002
                                            0.0123  0.0017 -0.0001  0.0553  0.0114
                                            0.0000 -0.0215 -0.0071  0.0001  0.0178
                                            0.0001  0.0003  0.0023 -0.0009 -0.0062
                                            0.0077 -0.0044  0.0037  0.0029
   603. (0.02725) BD*( 1) C   5 - N   7  
                ( 61.67%)   0.7853* C   5 s( 33.38%)p 1.99( 66.53%)d 0.00(  0.08%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5776 -0.0149 -0.0031  0.0010
                                           -0.7654  0.0283  0.0020  0.0109 -0.2637
                                            0.0120  0.0010  0.0015 -0.0941  0.0027
                                            0.0008 -0.0016 -0.0185 -0.0005  0.0019
                                           -0.0086 -0.0020  0.0018 -0.0008  0.0012
                                           -0.0012 -0.0154  0.0045  0.0014  0.0123
                                           -0.0016 -0.0011  0.0018  0.0031  0.0005
                                           -0.0008 -0.0029 -0.0003 -0.0045
                ( 38.33%)  -0.6191* N   7 s( 36.98%)p 1.70( 62.81%)d 0.01(  0.20%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6081  0.0029 -0.0010  0.0002
                                            0.7324 -0.0063 -0.0059 -0.0013  0.2513
                                            0.0013 -0.0011  0.0015  0.1689 -0.0015
                                           -0.0001  0.0013  0.0262  0.0002  0.0000
                                            0.0129  0.0001  0.0007  0.0089  0.0017
                                           -0.0023  0.0254  0.0045 -0.0011 -0.0193
                                           -0.0022  0.0008 -0.0024 -0.0049 -0.0017
                                            0.0026  0.0060  0.0039  0.0050
   604. (0.18410) BD*( 2) C   5 - N   7  
                ( 75.75%)   0.8703* C   5 s(  0.02%)p99.99( 99.75%)d13.70(  0.21%)
                                                  f 1.10(  0.02%)
                                            0.0000  0.0092  0.0084  0.0007 -0.0015
                                           -0.1273 -0.0022  0.0014 -0.0014  0.6542
                                            0.0149  0.0174  0.0050 -0.7433 -0.0120
                                           -0.0142 -0.0027  0.0234 -0.0118  0.0037
                                           -0.0256  0.0177 -0.0034 -0.0018  0.0074
                                           -0.0009 -0.0024  0.0145 -0.0012  0.0006
                                            0.0138 -0.0005 -0.0006 -0.0014 -0.0089
                                           -0.0078 -0.0030 -0.0041  0.0020
                ( 24.25%)  -0.4925* N   7 s(  0.05%)p99.99( 99.83%)d 1.80(  0.10%)
                                                  f 0.36(  0.02%)
                                            0.0000 -0.0230 -0.0015 -0.0014 -0.0003
                                           -0.0365 -0.0020 -0.0010  0.0005  0.6636
                                           -0.0012  0.0065  0.0007 -0.7460  0.0000
                                           -0.0060 -0.0007  0.0180 -0.0013  0.0003
                                           -0.0232  0.0036 -0.0008 -0.0061  0.0012
                                            0.0002 -0.0060  0.0007  0.0000  0.0020
                                           -0.0015 -0.0002  0.0007 -0.0027 -0.0083
                                           -0.0091 -0.0022 -0.0036  0.0038
   605. (0.00661) BD*( 1) N   7 - H  11  
                ( 27.89%)   0.5281* N   7 s( 27.99%)p 2.57( 71.88%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5290 -0.0086  0.0006 -0.0005
                                           -0.0939  0.0152 -0.0018  0.0002 -0.6236
                                            0.0005  0.0011  0.0013 -0.5665 -0.0035
                                            0.0020  0.0017 -0.0035  0.0030 -0.0004
                                           -0.0032  0.0038 -0.0005  0.0292  0.0036
                                           -0.0004 -0.0105 -0.0039 -0.0010  0.0113
                                            0.0001  0.0006  0.0056 -0.0011 -0.0056
                                            0.0042 -0.0028  0.0023 -0.0012
                ( 72.11%)  -0.8492* H  11 s( 99.84%)p 0.00(  0.15%)d 0.00(  0.00%)
                                            0.9992  0.0029 -0.0004  0.0002 -0.0008
                                           -0.0003  0.0023 -0.0257  0.0047  0.0037
                                           -0.0284  0.0045  0.0034 -0.0016 -0.0015
                                           -0.0028  0.0028 -0.0014
   606. (0.00511) BD*( 1) N   7 - C  12  
                ( 34.45%)   0.5869* N   7 s( 34.82%)p 1.87( 65.10%)d 0.00(  0.07%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5900  0.0081  0.0002  0.0003
                                           -0.6720  0.0133  0.0037 -0.0017  0.3260
                                            0.0155 -0.0040  0.0007  0.3043  0.0127
                                           -0.0018  0.0012 -0.0133 -0.0035  0.0003
                                           -0.0069 -0.0035  0.0003  0.0169 -0.0021
                                           -0.0010  0.0065  0.0016 -0.0005 -0.0113
                                            0.0011  0.0005 -0.0041  0.0021  0.0000
                                            0.0015 -0.0046 -0.0027  0.0047
                ( 65.55%)  -0.8096* C  12 s( 22.26%)p 3.48( 77.55%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.4699  0.0419  0.0012 -0.0003
                                            0.7339 -0.0349  0.0030 -0.0062 -0.3717
                                            0.0346  0.0006  0.0011 -0.3095  0.0233
                                           -0.0005  0.0020 -0.0224 -0.0092  0.0004
                                           -0.0205 -0.0074  0.0011  0.0109  0.0041
                                           -0.0008  0.0210  0.0048 -0.0014 -0.0144
                                           -0.0036  0.0009  0.0032  0.0006  0.0005
                                            0.0003  0.0002  0.0005 -0.0030
   607. (0.00127) BD*( 1) C  12 - H  13  
                ( 37.53%)   0.6126* C  12 s( 25.53%)p 2.91( 74.32%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5052  0.0047 -0.0008 -0.0002
                                            0.6691  0.0022  0.0003 -0.0009  0.4889
                                            0.0155 -0.0012  0.0009  0.2371  0.0109
                                           -0.0008  0.0005 -0.0280  0.0013 -0.0007
                                           -0.0151  0.0003  0.0000 -0.0156  0.0025
                                            0.0008 -0.0015  0.0019 -0.0020  0.0121
                                           -0.0019  0.0006 -0.0048 -0.0007 -0.0011
                                            0.0003  0.0023 -0.0033  0.0049
                ( 62.47%)  -0.7904* H  13 s( 99.92%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9996 -0.0001 -0.0002 -0.0002  0.0124
                                           -0.0088  0.0004  0.0190 -0.0015 -0.0013
                                            0.0122  0.0006 -0.0009  0.0033  0.0017
                                            0.0015  0.0001 -0.0014
   608. (0.00330) BD*( 1) C  12 - H  14  
                ( 37.75%)   0.6144* C  12 s( 26.07%)p 2.83( 73.79%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5105  0.0091  0.0008  0.0001
                                           -0.0550 -0.0184  0.0026 -0.0009 -0.0366
                                            0.0041  0.0003  0.0009 -0.8562 -0.0083
                                           -0.0009 -0.0016  0.0001 -0.0018  0.0002
                                           -0.0109 -0.0002  0.0016 -0.0008  0.0012
                                           -0.0005 -0.0021  0.0011  0.0005 -0.0347
                                            0.0018 -0.0004 -0.0071 -0.0024  0.0002
                                           -0.0003 -0.0008 -0.0007  0.0020
                ( 62.25%)  -0.7890* H  14 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9997 -0.0003 -0.0001  0.0000 -0.0092
                                           -0.0040  0.0016  0.0002  0.0013 -0.0004
                                           -0.0224  0.0085  0.0010 -0.0002  0.0009
                                           -0.0003 -0.0001  0.0038
   609. (0.00414) BD*( 1) C  12 - H  15  
                ( 38.57%)   0.6210* C  12 s( 26.30%)p 2.80( 73.55%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5128  0.0082  0.0008  0.0000
                                            0.0690 -0.0173  0.0026 -0.0003 -0.7862
                                           -0.0048  0.0002 -0.0014  0.3348  0.0102
                                           -0.0006  0.0022 -0.0008 -0.0012  0.0015
                                            0.0014 -0.0019 -0.0006  0.0265 -0.0015
                                           -0.0004  0.0257 -0.0014  0.0008  0.0087
                                           -0.0019  0.0007 -0.0044  0.0001 -0.0004
                                           -0.0038 -0.0004 -0.0001  0.0050
                ( 61.43%)  -0.7838* H  15 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                           -0.9996 -0.0009 -0.0001  0.0000 -0.0075
                                           -0.0042  0.0014 -0.0218  0.0094  0.0005
                                            0.0126 -0.0025 -0.0009 -0.0003  0.0001
                                           -0.0029 -0.0028 -0.0006
   610. (0.00184) BD*( 1) C  16 - H  17  
                ( 36.05%)   0.6004* C  16 s( 24.18%)p 3.13( 75.69%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4917  0.0044  0.0004  0.0003
                                           -0.6290  0.0076  0.0012  0.0002  0.0349
                                           -0.0059 -0.0002  0.0008  0.5998  0.0152
                                            0.0017  0.0003  0.0002 -0.0001 -0.0002
                                            0.0261  0.0049  0.0006  0.0031 -0.0007
                                           -0.0009 -0.0118  0.0004 -0.0011 -0.0212
                                            0.0008  0.0016 -0.0005 -0.0024 -0.0017
                                            0.0061 -0.0019 -0.0008 -0.0005
                ( 63.95%)  -0.7997* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0005 -0.0002 -0.0001 -0.0093
                                            0.0052  0.0014 -0.0015 -0.0012 -0.0001
                                            0.0191  0.0010 -0.0015 -0.0003 -0.0033
                                            0.0001  0.0020  0.0008
   611. (0.00191) BD*( 1) C  16 - H  18  
                ( 36.46%)   0.6038* C  16 s( 24.47%)p 3.08( 75.40%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4946  0.0036  0.0008  0.0003
                                           -0.2266  0.0126  0.0023  0.0003 -0.5752
                                           -0.0134 -0.0003  0.0005 -0.6094  0.0014
                                            0.0004 -0.0009 -0.0004 -0.0022 -0.0020
                                           -0.0046 -0.0001 -0.0009 -0.0314 -0.0011
                                           -0.0005  0.0168  0.0025 -0.0011 -0.0009
                                           -0.0028 -0.0007  0.0008 -0.0033 -0.0022
                                            0.0051 -0.0032  0.0006 -0.0010
                ( 63.54%)  -0.7971* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0006 -0.0002 -0.0001  0.0030
                                            0.0051  0.0008 -0.0179 -0.0004  0.0015
                                           -0.0121  0.0026  0.0019  0.0008  0.0014
                                            0.0030 -0.0011  0.0008
   612. (0.00148) BD*( 1) C  16 - H  19  
                ( 37.80%)   0.6148* C  16 s( 25.34%)p 2.94( 74.50%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                           -0.0002  0.5034 -0.0023 -0.0001 -0.0002
                                           -0.0926 -0.0204  0.0006  0.0002 -0.7784
                                           -0.0038  0.0014  0.0006  0.3607 -0.0061
                                            0.0004  0.0000  0.0189  0.0007 -0.0027
                                           -0.0049 -0.0019  0.0005 -0.0206  0.0006
                                           -0.0018 -0.0197 -0.0023 -0.0018 -0.0158
                                            0.0019  0.0006 -0.0016  0.0018  0.0013
                                           -0.0061  0.0018  0.0002  0.0030
                ( 62.20%)  -0.7887* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0002  0.0002  0.0002 -0.0150
                                           -0.0036  0.0011 -0.0169  0.0069  0.0026
                                            0.0034 -0.0049 -0.0008 -0.0004 -0.0001
                                            0.0029  0.0023  0.0011


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) C   1 - O   2   113.1   95.4   112.2   98.8   3.2     66.2  273.6   1.9
     2. BD (   1) C   1 - N   3    92.1  221.2    94.2  217.5   4.3     89.3   41.9   1.5
     3. BD (   1) C   1 - C  16    64.0  339.9     --     --    --     115.4  161.8   1.8
     4. BD (   1) N   3 - C   4   120.1  167.7     --     --    --      57.7  350.0   3.0
     6. BD (   1) C   4 - C   5    56.6  150.7    52.1  152.0   4.6    119.2  330.6   4.1
     7. BD (   1) C   4 - H   8   134.9   74.8   133.9   72.5   2.0      --     --    --
     8. BD (   1) C   4 - H   9   115.9  249.7   114.2  249.8   1.8      --     --    --
     9. BD (   1) C   5 - O   6    49.1   75.2    51.3   77.0   2.6    133.0  254.6   2.2
    10. BD (   1) C   5 - N   7   100.4  200.0    96.9  199.0   3.6     77.5   19.4   2.2
    11. BD (   2) C   5 - N   7   100.4  200.0   137.7  100.6  88.5     41.7  273.3  93.0
    12. BD (   1) N   7 - H  11   133.2  261.1   132.1  262.6   1.6      --     --    --
    13. BD (   1) N   7 - C  12    68.9  152.8    66.8  152.8   2.1    110.2  334.3   1.6
    14. BD (   1) C  12 - H  13   105.3  215.5   106.4  216.9   1.8      --     --    --
    15. BD (   1) C  12 - H  14     3.4   47.6     5.2   23.6   2.5      --     --    --
    16. BD (   1) C  12 - H  15   112.4   96.6   113.6   93.9   2.8      --     --    --
    17. BD (   1) C  16 - H  17   133.1  357.4   134.8  357.3   1.7      --     --    --
    18. BD (   1) C  16 - H  18    46.1   67.8    45.8   70.2   1.8      --     --    --
    19. BD (   1) C  16 - H  19    64.9  264.9    65.8  261.8   2.9      --     --    --
    38. LP*(   1) C   1             --     --     28.5  135.0   --       --     --    --
    39. LP (   1) O   2             --     --    109.1   87.6   --       --     --    --
    40. LP (   2) O   2             --     --    103.4  185.6   --       --     --    --
    41. LP (   3) O   2             --     --    153.2  305.0   --       --     --    --
    42. LP (   1) N   3             --     --     32.4  136.4   --       --     --    --
    43. LP (   1) O   6             --     --     48.0   84.3   --       --     --    --
    44. LP (   2) O   6             --     --    102.1    0.6   --       --     --    --
    45. LP (   3) O   6             --     --     45.5  280.9   --       --     --    --
   604. BD*(   2) C   5 - N   7   100.4  200.0   137.7  100.6  88.5     41.7  273.3  93.0


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.25 kcal/mol
    (Intermolecular threshold: 0.03 kcal/mol)
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        / 55. RY*(   1) C   1                    0.68    2.16    0.048
   1. BD (   1) C   1 - O   2        /446. RY*(   1) C  16                    0.29    2.26    0.032
   1. BD (   1) C   1 - O   2        /596. BD*(   1) C   1 - C  16            0.34    1.43    0.028
   1. BD (   1) C   1 - O   2        /598. BD*(   1) N   3 - H  10            0.68    1.45    0.040
   2. BD (   1) C   1 - N   3        /157. RY*(   1) C   4                    0.67    2.00    0.046
   2. BD (   1) C   1 - N   3        /158. RY*(   2) C   4                    0.41    1.65    0.033
   2. BD (   1) C   1 - N   3        /446. RY*(   1) C  16                    0.48    2.07    0.040
   2. BD (   1) C   1 - N   3        /597. BD*(   1) N   3 - C   4            0.30    1.17    0.024
   3. BD (   1) C   1 - C  16        / 89. RY*(   1) O   2                    0.47    1.35    0.032
   3. BD (   1) C   1 - C  16        /124. RY*(   2) N   3                    0.48    1.81    0.037
   3. BD (   1) C   1 - C  16        /594. BD*(   1) C   1 - O   2            0.27    1.13    0.022
   3. BD (   1) C   1 - C  16        /597. BD*(   1) N   3 - C   4            2.12    0.95    0.057
   4. BD (   1) N   3 - C   4        / 55. RY*(   1) C   1                    0.93    1.89    0.053
   4. BD (   1) N   3 - C   4        / 59. RY*(   5) C   1                    0.29    2.61    0.035
   4. BD (   1) N   3 - C   4        /191. RY*(   1) C   5                    0.25    1.92    0.028
   4. BD (   1) N   3 - C   4        /595. BD*(   1) C   1 - N   3            0.27    1.21    0.023
   4. BD (   1) N   3 - C   4        /596. BD*(   1) C   1 - C  16            0.98    1.17    0.043
   4. BD (   1) N   3 - C   4        /603. BD*(   1) C   5 - N   7            0.51    1.25    0.032
   4. BD (   1) N   3 - C   4        /604. BD*(   2) C   5 - N   7            0.31    0.73    0.021
   5. BD (   1) N   3 - H  10        / 57. RY*(   3) C   1                    1.30    2.04    0.065
   5. BD (   1) N   3 - H  10        /157. RY*(   1) C   4                    0.66    1.83    0.044
   5. BD (   1) N   3 - H  10        /594. BD*(   1) C   1 - O   2            2.35    1.18    0.067
   5. BD (   1) N   3 - H  10        /600. BD*(   1) C   4 - H   8            0.47    1.07    0.028
   5. BD (   1) N   3 - H  10        /601. BD*(   1) C   4 - H   9            0.30    1.08    0.023
   6. BD (   1) C   4 - C   5        /123. RY*(   1) N   3                    0.53    1.60    0.037
   6. BD (   1) C   4 - C   5        /225. RY*(   1) O   6                    0.55    1.47    0.036
   6. BD (   1) C   4 - C   5        /259. RY*(   1) N   7                    0.75    1.85    0.047
   6. BD (   1) C   4 - C   5        /595. BD*(   1) C   1 - N   3            0.34    1.10    0.025
   6. BD (   1) C   4 - C   5        /606. BD*(   1) N   7 - C  12            2.02    1.01    0.057
   7. BD (   1) C   4 - H   8        /598. BD*(   1) N   3 - H  10            1.40    0.93    0.046
   7. BD (   1) C   4 - H   8        /603. BD*(   1) C   5 - N   7            0.35    1.00    0.024
   7. BD (   1) C   4 - H   8        /604. BD*(   2) C   5 - N   7            3.74    0.48    0.059
   8. BD (   1) C   4 - H   9        /595. BD*(   1) C   1 - N   3            1.33    0.97    0.046
   8. BD (   1) C   4 - H   9        /602. BD*(   1) C   5 - O   6            2.44    1.00    0.062
   9. BD (   1) C   5 - O   6        /157. RY*(   1) C   4                    0.36    2.16    0.035
   9. BD (   1) C   5 - O   6        /191. RY*(   1) C   5                    0.65    2.16    0.047
   9. BD (   1) C   5 - O   6        /259. RY*(   1) N   7                    0.27    2.20    0.031
   9. BD (   1) C   5 - O   6        /603. BD*(   1) C   5 - N   7            0.36    1.49    0.030
   9. BD (   1) C   5 - O   6        /605. BD*(   1) N   7 - H  11            0.72    1.43    0.041
  10. BD (   1) C   5 - N   7        /157. RY*(   1) C   4                    0.42    2.02    0.037
  10. BD (   1) C   5 - N   7        /361. RY*(   1) C  12                    0.39    2.11    0.036
  10. BD (   1) C   5 - N   7        /363. RY*(   3) C  12                    0.54    2.13    0.043
  10. BD (   1) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.28    1.19    0.023
  10. BD (   1) C   5 - N   7        /602. BD*(   1) C   5 - O   6            0.32    1.33    0.026
  10. BD (   1) C   5 - N   7        /606. BD*(   1) N   7 - C  12            0.28    1.21    0.023
  11. BD (   2) C   5 - N   7        /226. RY*(   2) O   6                    0.34    1.15    0.025
  11. BD (   2) C   5 - N   7        /362. RY*(   2) C  12                    0.77    1.61    0.045
  11. BD (   2) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.84    0.68    0.030
  11. BD (   2) C   5 - N   7        /600. BD*(   1) C   4 - H   8            0.67    0.74    0.028
  11. BD (   2) C   5 - N   7        /604. BD*(   2) C   5 - N   7            0.73    0.31    0.021
  11. BD (   2) C   5 - N   7        /608. BD*(   1) C  12 - H  14            1.00    0.81    0.036
  11. BD (   2) C   5 - N   7        /609. BD*(   1) C  12 - H  15            1.46    0.81    0.043
  12. BD (   1) N   7 - H  11        /192. RY*(   2) C   5                    0.66    2.46    0.051
  12. BD (   1) N   7 - H  11        /193. RY*(   3) C   5                    0.56    2.47    0.047
  12. BD (   1) N   7 - H  11        /361. RY*(   1) C  12                    0.52    1.91    0.040
  12. BD (   1) N   7 - H  11        /602. BD*(   1) C   5 - O   6            3.07    1.13    0.074
  12. BD (   1) N   7 - H  11        /607. BD*(   1) C  12 - H  13            0.33    1.13    0.024
  13. BD (   1) N   7 - C  12        /191. RY*(   1) C   5                    0.76    1.87    0.048
  13. BD (   1) N   7 - C  12        /195. RY*(   5) C   5                    0.31    2.36    0.034
  13. BD (   1) N   7 - C  12        /599. BD*(   1) C   4 - C   5            1.39    1.06    0.049
  13. BD (   1) N   7 - C  12        /603. BD*(   1) C   5 - N   7            0.46    1.20    0.030
  14. BD (   1) C  12 - H  13        /603. BD*(   1) C   5 - N   7            2.03    0.94    0.056
  14. BD (   1) C  12 - H  13        /605. BD*(   1) N   7 - H  11            0.29    0.88    0.020
  15. BD (   1) C  12 - H  14        /604. BD*(   2) C   5 - N   7            0.70    0.42    0.024
  15. BD (   1) C  12 - H  14        /605. BD*(   1) N   7 - H  11            0.94    0.88    0.036
  16. BD (   1) C  12 - H  15        /260. RY*(   2) N   7                    0.25    1.31    0.023
  16. BD (   1) C  12 - H  15        /604. BD*(   2) C   5 - N   7            1.10    0.43    0.030
  16. BD (   1) C  12 - H  15        /605. BD*(   1) N   7 - H  11            0.35    0.89    0.022
  17. BD (   1) C  16 - H  17        / 38. LP*(   1) C   1                    4.46    0.33    0.059
  17. BD (   1) C  16 - H  17        /595. BD*(   1) C   1 - N   3            0.72    0.89    0.032
  18. BD (   1) C  16 - H  18        / 38. LP*(   1) C   1                    3.28    0.33    0.051
  18. BD (   1) C  16 - H  18        /595. BD*(   1) C   1 - N   3            1.15    0.89    0.041
  19. BD (   1) C  16 - H  19        / 57. RY*(   3) C   1                    0.25    1.83    0.027
  19. BD (   1) C  16 - H  19        /594. BD*(   1) C   1 - O   2            2.85    0.96    0.066
  19. BD (   1) C  16 - H  19        /595. BD*(   1) C   1 - N   3            0.33    0.90    0.022
  20. CR (   1) C   1                /126. RY*(   4) N   3                    0.25   11.69    0.068
  20. CR (   1) C   1                /447. RY*(   2) C  16                    0.28   11.99    0.073
  20. CR (   1) C   1                /597. BD*(   1) N   3 - C   4            0.53   10.50    0.094
  21. CR (   1) O   2                / 55. RY*(   1) C   1                    2.69   20.03    0.294
  22. CR (   1) N   3                / 57. RY*(   3) C   1                    0.97   15.57    0.155
  22. CR (   1) N   3                /158. RY*(   2) C   4                    0.40   15.01    0.097
  22. CR (   1) N   3                /329. RY*(   3) H  10                    0.34   16.34    0.094
  23. CR (   1) C   4                /192. RY*(   2) C   5                    0.30   11.89    0.075
  23. CR (   1) C   4                /293. RY*(   1) H   8                    0.33   11.72    0.078
  23. CR (   1) C   4                /595. BD*(   1) C   1 - N   3            0.32   10.53    0.075
  24. CR (   1) C   5                /263. RY*(   5) N   7                    0.28   11.84    0.072
  24. CR (   1) C   5                /606. BD*(   1) N   7 - C  12            0.54   10.52    0.095
  25. CR (   1) O   6                /191. RY*(   1) C   5                    2.47   20.06    0.282
  26. CR (   1) N   7                /191. RY*(   1) C   5                    0.34   15.34    0.091
  26. CR (   1) N   7                /192. RY*(   2) C   5                    1.09   15.99    0.167
  26. CR (   1) N   7                /346. RY*(   3) H  11                    0.40   16.02    0.101
  26. CR (   1) N   7                /363. RY*(   3) C  12                    0.65   15.45    0.126
  26. CR (   1) N   7                /602. BD*(   1) C   5 - O   6            0.30   14.66    0.083
  27. CR (   1) C  12                /396. RY*(   2) H  13                    0.30   11.77    0.075
  27. CR (   1) C  12                /603. BD*(   1) C   5 - N   7            0.37   10.49    0.080
  27. CR (   1) C  12                /606. BD*(   1) N   7 - C  12            0.39   10.36    0.080
  28. CR (   1) C  16                / 57. RY*(   3) C   1                    0.45   11.35    0.090
  28. CR (   1) C  16                /480. RY*(   1) H  17                    0.40   11.51    0.085
  28. CR (   1) C  16                /497. RY*(   1) H  18                    0.37   11.64    0.082
  28. CR (   1) C  16                /594. BD*(   1) C   1 - O   2            0.29   10.48    0.070
  38. LP*(   1) C   1                / 62. RY*(   8) C   1                    0.64    1.26    0.062
  38. LP*(   1) C   1                / 90. RY*(   2) O   2                    0.53    0.98    0.050
  38. LP*(   1) C   1                /610. BD*(   1) C  16 - H  17            1.19    0.58    0.057
  38. LP*(   1) C   1                /611. BD*(   1) C  16 - H  18            0.90    0.58    0.050
  39. LP (   1) O   2                / 55. RY*(   1) C   1                    7.02    1.88    0.145
  39. LP (   1) O   2                /595. BD*(   1) C   1 - N   3            1.06    1.20    0.045
  39. LP (   1) O   2                /596. BD*(   1) C   1 - C  16            0.48    1.15    0.030
  40. LP (   2) O   2                / 38. LP*(   1) C   1                    0.27    0.21    0.011
  40. LP (   2) O   2                / 55. RY*(   1) C   1                    0.32    1.45    0.028
  40. LP (   2) O   2                / 56. RY*(   2) C   1                    1.84    2.48    0.087
  40. LP (   2) O   2                /595. BD*(   1) C   1 - N   3            9.13    0.77    0.107
  40. LP (   2) O   2                /596. BD*(   1) C   1 - C  16            7.06    0.72    0.092
  41. LP (   3) O   2                / 38. LP*(   1) C   1                   73.03    0.19    0.161
  41. LP (   3) O   2                / 58. RY*(   4) C   1                    1.07    2.35    0.069
  41. LP (   3) O   2                / 62. RY*(   8) C   1                    0.41    1.45    0.034
  42. LP (   1) N   3                / 38. LP*(   1) C   1                   52.14    0.17    0.132
  42. LP (   1) N   3                / 58. RY*(   4) C   1                    0.58    2.33    0.050
  42. LP (   1) N   3                / 62. RY*(   8) C   1                    0.33    1.43    0.030
  42. LP (   1) N   3                /159. RY*(   3) C   4                    0.64    2.06    0.049
  42. LP (   1) N   3                /328. RY*(   2) H  10                    0.31    2.47    0.038
  42. LP (   1) N   3                /599. BD*(   1) C   4 - C   5            3.64    0.63    0.064
  42. LP (   1) N   3                /600. BD*(   1) C   4 - H   8            0.65    0.68    0.028
  42. LP (   1) N   3                /601. BD*(   1) C   4 - H   9            0.91    0.69    0.034
  42. LP (   1) N   3                /604. BD*(   2) C   5 - N   7            0.49    0.25    0.014
  43. LP (   1) O   6                /191. RY*(   1) C   5                    6.69    1.91    0.143
  43. LP (   1) O   6                /599. BD*(   1) C   4 - C   5            1.29    1.10    0.048
  43. LP (   1) O   6                /603. BD*(   1) C   5 - N   7            0.32    1.24    0.025
  44. LP (   2) O   6                /191. RY*(   1) C   5                    0.57    1.47    0.037
  44. LP (   2) O   6                /192. RY*(   2) C   5                    0.91    2.12    0.057
  44. LP (   2) O   6                /193. RY*(   3) C   5                    0.80    2.13    0.053
  44. LP (   2) O   6                /599. BD*(   1) C   4 - C   5            6.44    0.66    0.083
  44. LP (   2) O   6                /603. BD*(   1) C   5 - N   7            9.28    0.80    0.110
  45. LP (   3) O   6                /191. RY*(   1) C   5                    0.26    1.45    0.027
  45. LP (   3) O   6                /193. RY*(   3) C   5                    0.47    2.11    0.044
  45. LP (   3) O   6                /194. RY*(   4) C   5                    0.66    2.41    0.055
  45. LP (   3) O   6                /604. BD*(   2) C   5 - N   7           45.79    0.27    0.140
 604. BD*(   2) C   5 - N   7        /194. RY*(   4) C   5                    0.42    2.15    0.088
 604. BD*(   2) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.67    0.36    0.045
 604. BD*(   2) C   5 - N   7        /600. BD*(   1) C   4 - H   8            0.63    0.43    0.047
 604. BD*(   2) C   5 - N   7        /609. BD*(   1) C  12 - H  15            0.31    0.49    0.036

 from unit  1 to unit  2
   1. BD (   1) C   1 - O   2        / 51. LP*(   6)Cu  20                    0.03    1.06    0.008
   1. BD (   1) C   1 - O   2        / 52. LP*(   7)Cu  20                    0.08    1.26    0.012
   1. BD (   1) C   1 - O   2        / 54. LP*(   9)Cu  20                    0.05    1.29    0.010
   1. BD (   1) C   1 - O   2        /531. RY*(   1)Cu  20                    0.07    1.68    0.014
   1. BD (   1) C   1 - O   2        /533. RY*(   3)Cu  20                    0.05    1.80    0.012
   1. BD (   1) C   1 - O   2        /534. RY*(   4)Cu  20                    0.05    2.07    0.013
   2. BD (   1) C   1 - N   3        / 51. LP*(   6)Cu  20                    0.10    0.87    0.012
   2. BD (   1) C   1 - N   3        / 52. LP*(   7)Cu  20                    0.11    1.08    0.014
   3. BD (   1) C   1 - C  16        / 51. LP*(   6)Cu  20                    0.26    0.65    0.016
   3. BD (   1) C   1 - C  16        / 52. LP*(   7)Cu  20                    0.10    0.86    0.012
   3. BD (   1) C   1 - C  16        / 53. LP*(   8)Cu  20                    0.07    0.93    0.010
   5. BD (   1) N   3 - H  10        / 51. LP*(   6)Cu  20                    0.05    0.70    0.007
   6. BD (   1) C   4 - C   5        / 51. LP*(   6)Cu  20                    0.27    0.68    0.017
   6. BD (   1) C   4 - C   5        / 52. LP*(   7)Cu  20                    0.07    0.89    0.010
   6. BD (   1) C   4 - C   5        / 53. LP*(   8)Cu  20                    0.14    0.96    0.015
   7. BD (   1) C   4 - H   8        / 51. LP*(   6)Cu  20                    0.15    0.54    0.011
   7. BD (   1) C   4 - H   8        / 54. LP*(   9)Cu  20                    0.08    0.78    0.010
   8. BD (   1) C   4 - H   9        / 51. LP*(   6)Cu  20                    0.03    0.55    0.006
   8. BD (   1) C   4 - H   9        / 53. LP*(   8)Cu  20                    0.03    0.83    0.006
   9. BD (   1) C   5 - O   6        / 51. LP*(   6)Cu  20                    0.09    1.03    0.012
   9. BD (   1) C   5 - O   6        / 52. LP*(   7)Cu  20                    0.05    1.23    0.010
   9. BD (   1) C   5 - O   6        / 53. LP*(   8)Cu  20                    0.06    1.30    0.011
   9. BD (   1) C   5 - O   6        /532. RY*(   2)Cu  20                    0.10    1.77    0.017
   9. BD (   1) C   5 - O   6        /533. RY*(   3)Cu  20                    0.06    1.77    0.014
   9. BD (   1) C   5 - O   6        /534. RY*(   4)Cu  20                    0.06    2.05    0.014
  10. BD (   1) C   5 - N   7        / 51. LP*(   6)Cu  20                    0.24    0.89    0.019
  10. BD (   1) C   5 - N   7        / 53. LP*(   8)Cu  20                    0.17    1.16    0.018
  16. BD (   1) C  12 - H  15        / 52. LP*(   7)Cu  20                    0.03    0.69    0.005
  20. CR (   1) C   1                / 51. LP*(   6)Cu  20                    0.04   10.19    0.024
  20. CR (   1) C   1                / 52. LP*(   7)Cu  20                    0.04   10.40    0.024
  20. CR (   1) C   1                / 53. LP*(   8)Cu  20                    0.03   10.47    0.021
  21. CR (   1) O   2                / 51. LP*(   6)Cu  20                    0.08   18.93    0.051
  21. CR (   1) O   2                / 52. LP*(   7)Cu  20                    0.10   19.14    0.055
  21. CR (   1) O   2                /531. RY*(   1)Cu  20                    0.03   19.55    0.031
  23. CR (   1) C   4                / 53. LP*(   8)Cu  20                    0.03   10.39    0.023
  24. CR (   1) C   5                / 51. LP*(   6)Cu  20                    0.06   10.20    0.033
  24. CR (   1) C   5                / 53. LP*(   8)Cu  20                    0.09   10.47    0.040
  25. CR (   1) O   6                / 51. LP*(   6)Cu  20                    0.13   18.93    0.063
  25. CR (   1) O   6                / 52. LP*(   7)Cu  20                    0.03   19.14    0.031
  25. CR (   1) O   6                / 53. LP*(   8)Cu  20                    0.12   19.21    0.060
  39. LP (   1) O   2                / 51. LP*(   6)Cu  20                    1.21    0.78    0.039
  39. LP (   1) O   2                / 52. LP*(   7)Cu  20                    0.75    0.99    0.034
  40. LP (   2) O   2                / 51. LP*(   6)Cu  20                    0.79    0.35    0.021
  40. LP (   2) O   2                / 52. LP*(   7)Cu  20                    0.15    0.55    0.012
  40. LP (   2) O   2                /531. RY*(   1)Cu  20                    0.06    0.97    0.010
  40. LP (   2) O   2                /532. RY*(   2)Cu  20                    0.03    1.09    0.007
  41. LP (   3) O   2                / 51. LP*(   6)Cu  20                    0.25    0.33    0.012
  41. LP (   3) O   2                / 52. LP*(   7)Cu  20                    0.04    0.53    0.006
  41. LP (   3) O   2                / 54. LP*(   9)Cu  20                    0.06    0.56    0.008
  41. LP (   3) O   2                /531. RY*(   1)Cu  20                    0.03    0.95    0.007
  43. LP (   1) O   6                / 51. LP*(   6)Cu  20                    1.42    0.79    0.042
  43. LP (   1) O   6                / 52. LP*(   7)Cu  20                    0.33    0.99    0.023
  43. LP (   1) O   6                / 53. LP*(   8)Cu  20                    0.34    1.06    0.024
  43. LP (   1) O   6                / 54. LP*(   9)Cu  20                    0.03    1.02    0.007
  44. LP (   2) O   6                / 51. LP*(   6)Cu  20                    1.24    0.34    0.026
  44. LP (   2) O   6                / 54. LP*(   9)Cu  20                    0.04    0.57    0.006
  44. LP (   2) O   6                /532. RY*(   2)Cu  20                    0.18    1.09    0.018
  44. LP (   2) O   6                /533. RY*(   3)Cu  20                    0.10    1.08    0.014
  45. LP (   3) O   6                / 51. LP*(   6)Cu  20                    1.49    0.33    0.030
  45. LP (   3) O   6                / 52. LP*(   7)Cu  20                    0.27    0.53    0.017
  45. LP (   3) O   6                / 53. LP*(   8)Cu  20                    0.13    0.60    0.012
  45. LP (   3) O   6                /531. RY*(   1)Cu  20                    0.12    0.95    0.015
  45. LP (   3) O   6                /532. RY*(   2)Cu  20                    0.03    1.07    0.008
  45. LP (   3) O   6                /533. RY*(   3)Cu  20                    0.08    1.07    0.013
  45. LP (   3) O   6                /535. RY*(   5)Cu  20                    0.06    1.18    0.012
  45. LP (   3) O   6                /536. RY*(   6)Cu  20                    0.05    0.95    0.009
  45. LP (   3) O   6                /555. RY*(  25)Cu  20                    0.03    1.25    0.008
 604. BD*(   2) C   5 - N   7        / 51. LP*(   6)Cu  20                    0.06    0.06    0.005

 from unit  2 to unit  1
  50. LP (   5)Cu  20                /225. RY*(   1) O   6                    0.03    1.14    0.008
  50. LP (   5)Cu  20                /226. RY*(   2) O   6                    0.04    1.13    0.009
  50. LP (   5)Cu  20                /227. RY*(   3) O   6                    0.10    1.06    0.013

 within unit  2
       None above threshold


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C5H10N2O2)
     1. BD (   1) C   1 - O   2          0.99705    -1.36797  598(v),55(g),596(g),446(v)
                                                    52(r),531(r),533(r),534(r)
                                                    54(r),51(r)
     2. BD (   1) C   1 - N   3          0.99597    -1.18059  157(v),446(v),158(v),597(g)
                                                    52(r),51(r)
     3. BD (   1) C   1 - C  16          0.99010    -0.96079  597(v),124(v),89(v),594(g)
                                                    51(r),52(r),53(r)
     4. BD (   1) N   3 - C   4          0.99355    -1.10344  596(v),55(v),603(v),604(v)
                                                    59(v),595(g),191(v)
     5. BD (   1) N   3 - H  10          0.99237    -1.01053  594(v),57(v),157(v),600(v)
                                                    601(v),51(r)
     6. BD (   1) C   4 - C   5          0.98984    -0.99152  606(v),259(v),225(v),123(v)
                                                    595(v),51(r),53(r),52(r)
     7. BD (   1) C   4 - H   8          0.98028    -0.85455  604(v),598(v),603(v),51(r)
                                                    54(r)
     8. BD (   1) C   4 - H   9          0.98829    -0.86063  602(v),595(v),603(v),51(r)
                                                    53(r)
     9. BD (   1) C   5 - O   6          0.99680    -1.33941  605(v),191(g),603(g),157(v)
                                                    259(v),532(r),51(r),533(r)
                                                    534(r),53(r),52(r)
    10. BD (   1) C   5 - N   7          0.99574    -1.19536  363(v),157(v),361(v),602(g)
                                                    597(v),606(g),51(r),53(r)
    11. BD (   2) C   5 - N   7          0.98607    -0.68652  609(v),608(v),604(g),597(v)
                                                    362(v),600(v),226(v)
    12. BD (   1) N   7 - H  11          0.99124    -0.99057  602(v),192(v),193(v),361(v)
                                                    607(v)
    13. BD (   1) N   7 - C  12          0.99486    -1.05462  599(v),191(v),603(g),195(v)
    14. BD (   1) C  12 - H  13          0.99366    -0.79061  603(v),605(v)
    15. BD (   1) C  12 - H  14          0.99255    -0.79212  605(v),604(v)
    16. BD (   1) C  12 - H  15          0.99145    -0.79861  604(v),605(v),260(v),52(r)
    17. BD (   1) C  16 - H  17          0.97689    -0.78373  38(v),595(v)
    18. BD (   1) C  16 - H  18          0.98135    -0.78536  38(v),595(v)
    19. BD (   1) C  16 - H  19          0.99099    -0.79667  594(v),595(v),57(v)
    20. CR (   1) C   1                  0.99968   -10.50388  597(v),447(v),126(v),51(r)
                                                    52(r),53(r)
    21. CR (   1) O   2                  0.99988   -19.24102  55(v),52(r),51(r),531(r)
    22. CR (   1) N   3                  0.99965   -14.54207  57(v),158(v),329(v)
    23. CR (   1) C   4                  0.99955   -10.42685  595(v),293(v),192(v),602(v)
                                                    53(r)
    24. CR (   1) C   5                  0.99964   -10.50566  606(v),263(v),53(r),51(r)
    25. CR (   1) O   6                  0.99989   -19.24045  191(v),51(r),53(r),52(r)
    26. CR (   1) N   7                  0.99964   -14.52366  192(v),363(v),346(v),191(v)
                                                    602(v)
    27. CR (   1) C  12                  0.99963   -10.34534  606(g),603(v),396(v)
    28. CR (   1) C  16                  0.99959   -10.31741  57(v),480(v),497(v),594(v)
    38. LP*(   1) C   1                  0.33528    -0.45129  610(v),611(v),62(g),90(v)
    39. LP (   1) O   2                  0.98718    -1.09111  55(v),51(r),595(v),52(r)
                                                    596(v)
    40. LP (   2) O   2                  0.95108    -0.65979  595(v),596(v),56(v),51(r)
                                                    38(v),55(v),52(r),531(r)
                                                    532(r)
    41. LP (   3) O   2                  0.82822    -0.63764  38(v),58(v),62(v),51(r)
                                                    54(r),52(r),531(r)
    42. LP (   1) N   3                  0.85324    -0.62206  38(v),599(v),601(v),600(v)
                                                    159(v),58(v),604(r),62(v)
                                                    328(v)
    43. LP (   1) O   6                  0.98685    -1.09554  191(v),51(r),599(v),53(r)
                                                    52(r),603(v),54(r)
    44. LP (   2) O   6                  0.95271    -0.65167  603(v),599(v),51(r),192(v)
                                                    193(v),191(v),532(r),533(r)
                                                    54(r)
    45. LP (   3) O   6                  0.83208    -0.63680  604(v),51(r),194(v),193(v)
                                                    52(r),191(v),53(r),531(r)
                                                    533(r),535(r),536(r),532(r)
                                                    555(r)
    55. RY*(   1) C   1                  0.00638     0.78765   
    56. RY*(   2) C   1                  0.00262     1.82184   
    57. RY*(   3) C   1                  0.00196     1.03031   
    58. RY*(   4) C   1                  0.00124     1.71013   
    59. RY*(   5) C   1                  0.00055     1.50333   
    60. RY*(   6) C   1                  0.00043     1.85880   
    61. RY*(   7) C   1                  0.00024     1.72450   
    62. RY*(   8) C   1                  0.00013     0.81071   
    63. RY*(   9) C   1                  0.00010     2.81645   
    64. RY*(  10) C   1                  0.00006     1.57846   
    65. RY*(  11) C   1                  0.00002     3.12460   
    66. RY*(  12) C   1                  0.00003     2.60322   
    67. RY*(  13) C   1                  0.00001     1.76753   
    68. RY*(  14) C   1                  0.00001     2.75944   
    69. RY*(  15) C   1                  0.00000     7.20896   
    70. RY*(  16) C   1                  0.00000     1.39340   
    71. RY*(  17) C   1                  0.00000     7.99318   
    72. RY*(  18) C   1                  0.00000     7.04730   
    73. RY*(  19) C   1                  0.00001     2.28617   
    74. RY*(  20) C   1                  0.00000     1.33901   
    75. RY*(  21) C   1                  0.00000     6.93238   
    76. RY*(  22) C   1                  0.00000     8.48017   
    77. RY*(  23) C   1                  0.00001     2.09187   
    78. RY*(  24) C   1                  0.00000     7.27325   
    79. RY*(  25) C   1                  0.00000     2.16861   
    80. RY*(  26) C   1                  0.00001     1.16649   
    81. RY*(  27) C   1                  0.00000     6.84690   
    82. RY*(  28) C   1                  0.00000     3.23079   
    83. RY*(  29) C   1                  0.00000     3.25641   
    84. RY*(  30) C   1                  0.00000     3.30060   
    85. RY*(  31) C   1                  0.00000     3.46544   
    86. RY*(  32) C   1                  0.00000     3.53642   
    87. RY*(  33) C   1                  0.00000     3.62758   
    88. RY*(  34) C   1                  0.00000     3.75002   
    89. RY*(   1) O   2                  0.00164     0.38770   
    90. RY*(   2) O   2                  0.00039     0.52956   
    91. RY*(   3) O   2                  0.00030     0.30759   
    92. RY*(   4) O   2                  0.00019     0.84987   
    93. RY*(   5) O   2                  0.00011     1.31122   
    94. RY*(   6) O   2                  0.00008     1.19728   
    95. RY*(   7) O   2                  0.00009     2.05549   
    96. RY*(   8) O   2                  0.00002     3.13582   
    97. RY*(   9) O   2                  0.00003     1.51831   
    98. RY*(  10) O   2                  0.00002     1.93035   
    99. RY*(  11) O   2                  0.00003     1.52911   
   100. RY*(  12) O   2                  0.00000     4.70286   
   101. RY*(  13) O   2                  0.00000     1.33564   
   102. RY*(  14) O   2                  0.00000     3.33681   
   103. RY*(  15) O   2                  0.00000    14.04303   
   104. RY*(  16) O   2                  0.00000    49.19639   
   105. RY*(  17) O   2                  0.00000     3.21419   
   106. RY*(  18) O   2                  0.00000    13.97675   
   107. RY*(  19) O   2                  0.00000     3.34511   
   108. RY*(  20) O   2                  0.00000     2.59589   
   109. RY*(  21) O   2                  0.00000    13.92442   
   110. RY*(  22) O   2                  0.00000     4.76407   
   111. RY*(  23) O   2                  0.00000     3.07621   
   112. RY*(  24) O   2                  0.00000    13.87839   
   113. RY*(  25) O   2                  0.00000     1.43691   
   114. RY*(  26) O   2                  0.00000     3.16104   
   115. RY*(  27) O   2                  0.00000    13.92622   
   116. RY*(  28) O   2                  0.00000     4.92049   
   117. RY*(  29) O   2                  0.00000     4.67407   
   118. RY*(  30) O   2                  0.00000     5.08834   
   119. RY*(  31) O   2                  0.00000     4.62473   
   120. RY*(  32) O   2                  0.00000     4.88486   
   121. RY*(  33) O   2                  0.00000     4.97329   
   122. RY*(  34) O   2                  0.00000     4.92920   
   123. RY*(   1) N   3                  0.00161     0.60953   
   124. RY*(   2) N   3                  0.00127     0.84908   
   125. RY*(   3) N   3                  0.00047     0.92665   
   126. RY*(   4) N   3                  0.00032     1.18793   
   127. RY*(   5) N   3                  0.00018     1.15070   
   128. RY*(   6) N   3                  0.00012     2.15551   
   129. RY*(   7) N   3                  0.00008     2.56063   
   130. RY*(   8) N   3                  0.00006     2.16357   
   131. RY*(   9) N   3                  0.00003     2.16361   
   132. RY*(  10) N   3                  0.00002     3.10148   
   133. RY*(  11) N   3                  0.00002     2.83804   
   134. RY*(  12) N   3                  0.00000     3.90063   
   135. RY*(  13) N   3                  0.00000     1.02060   
   136. RY*(  14) N   3                  0.00000     2.50394   
   137. RY*(  15) N   3                  0.00000     9.72419   
   138. RY*(  16) N   3                  0.00001     3.84222   
   139. RY*(  17) N   3                  0.00000    34.48628   
   140. RY*(  18) N   3                  0.00000     9.92828   
   141. RY*(  19) N   3                  0.00001     0.93709   
   142. RY*(  20) N   3                  0.00000     2.59981   
   143. RY*(  21) N   3                  0.00000     9.98546   
   144. RY*(  22) N   3                  0.00000     4.29313   
   145. RY*(  23) N   3                  0.00001     1.37754   
   146. RY*(  24) N   3                  0.00000    10.27941   
   147. RY*(  25) N   3                  0.00001     0.82054   
   148. RY*(  26) N   3                  0.00000     2.70268   
   149. RY*(  27) N   3                  0.00000     9.54795   
   150. RY*(  28) N   3                  0.00000     3.77013   
   151. RY*(  29) N   3                  0.00000     3.89540   
   152. RY*(  30) N   3                  0.00000     3.81486   
   153. RY*(  31) N   3                  0.00000     4.13158   
   154. RY*(  32) N   3                  0.00000     3.99636   
   155. RY*(  33) N   3                  0.00000     4.07712   
   156. RY*(  34) N   3                  0.00000     4.15559   
   157. RY*(   1) C   4                  0.00311     0.82435   
   158. RY*(   2) C   4                  0.00110     0.47258   
   159. RY*(   3) C   4                  0.00083     1.43364   
   160. RY*(   4) C   4                  0.00061     1.15360   
   161. RY*(   5) C   4                  0.00036     1.52636   
   162. RY*(   6) C   4                  0.00024     1.27408   
   163. RY*(   7) C   4                  0.00013     1.38105   
   164. RY*(   8) C   4                  0.00010     1.83995   
   165. RY*(   9) C   4                  0.00006     2.12610   
   166. RY*(  10) C   4                  0.00004     2.22278   
   167. RY*(  11) C   4                  0.00003     2.75696   
   168. RY*(  12) C   4                  0.00002     2.22520   
   169. RY*(  13) C   4                  0.00000     1.33073   
   170. RY*(  14) C   4                  0.00001     1.94255   
   171. RY*(  15) C   4                  0.00000     5.40982   
   172. RY*(  16) C   4                  0.00000    19.42262   
   173. RY*(  17) C   4                  0.00000     2.47934   
   174. RY*(  18) C   4                  0.00000     6.47307   
   175. RY*(  19) C   4                  0.00000     1.68144   
   176. RY*(  20) C   4                  0.00001     2.75110   
   177. RY*(  21) C   4                  0.00000     6.56312   
   178. RY*(  22) C   4                  0.00000     2.47178   
   179. RY*(  23) C   4                  0.00001     2.66102   
   180. RY*(  24) C   4                  0.00000     5.70229   
   181. RY*(  25) C   4                  0.00001     2.17702   
   182. RY*(  26) C   4                  0.00000     2.43974   
   183. RY*(  27) C   4                  0.00000     6.14244   
   184. RY*(  28) C   4                  0.00000     3.43942   
   185. RY*(  29) C   4                  0.00000     3.33065   
   186. RY*(  30) C   4                  0.00000     3.51142   
   187. RY*(  31) C   4                  0.00000     3.53360   
   188. RY*(  32) C   4                  0.00000     3.61899   
   189. RY*(  33) C   4                  0.00000     3.40362   
   190. RY*(  34) C   4                  0.00000     3.27813   
   191. RY*(   1) C   5                  0.00666     0.81761   
   192. RY*(   2) C   5                  0.00259     1.46517   
   193. RY*(   3) C   5                  0.00208     1.47554   
   194. RY*(   4) C   5                  0.00150     1.77791   
   195. RY*(   5) C   5                  0.00053     1.30878   
   196. RY*(   6) C   5                  0.00041     1.91970   
   197. RY*(   7) C   5                  0.00032     1.40499   
   198. RY*(   8) C   5                  0.00018     1.28017   
   199. RY*(   9) C   5                  0.00011     1.72252   
   200. RY*(  10) C   5                  0.00007     1.73599   
   201. RY*(  11) C   5                  0.00004     1.92534   
   202. RY*(  12) C   5                  0.00005     0.99002   
   203. RY*(  13) C   5                  0.00003     4.38200   
   204. RY*(  14) C   5                  0.00002     2.89841   
   205. RY*(  15) C   5                  0.00001     4.93945   
   206. RY*(  16) C   5                  0.00000     2.51213   
   207. RY*(  17) C   5                  0.00001     2.59664   
   208. RY*(  18) C   5                  0.00000     7.19173   
   209. RY*(  19) C   5                  0.00000     3.71078   
   210. RY*(  20) C   5                  0.00000     2.45726   
   211. RY*(  21) C   5                  0.00000     6.96137   
   212. RY*(  22) C   5                  0.00000     1.68261   
   213. RY*(  23) C   5                  0.00000     6.75693   
   214. RY*(  24) C   5                  0.00000     7.01276   
   215. RY*(  25) C   5                  0.00001     1.44447   
   216. RY*(  26) C   5                  0.00000     7.11687   
   217. RY*(  27) C   5                  0.00000     6.83183   
   218. RY*(  28) C   5                  0.00000     3.19329   
   219. RY*(  29) C   5                  0.00000     3.38428   
   220. RY*(  30) C   5                  0.00000     3.41972   
   221. RY*(  31) C   5                  0.00000     3.82263   
   222. RY*(  32) C   5                  0.00000     3.73426   
   223. RY*(  33) C   5                  0.00000     3.67954   
   224. RY*(  34) C   5                  0.00000     3.82055   
   225. RY*(   1) O   6                  0.00151     0.47677   
   226. RY*(   2) O   6                  0.00093     0.46682   
   227. RY*(   3) O   6                  0.00033     0.39773   
   228. RY*(   4) O   6                  0.00014     1.01497   
   229. RY*(   5) O   6                  0.00012     1.21513   
   230. RY*(   6) O   6                  0.00008     1.55602   
   231. RY*(   7) O   6                  0.00006     1.52596   
   232. RY*(   8) O   6                  0.00005     1.38549   
   233. RY*(   9) O   6                  0.00003     2.97371   
   234. RY*(  10) O   6                  0.00002     2.44485   
   235. RY*(  11) O   6                  0.00003     1.36256   
   236. RY*(  12) O   6                  0.00000     4.05395   
   237. RY*(  13) O   6                  0.00000    49.43718   
   238. RY*(  14) O   6                  0.00000     3.33528   
   239. RY*(  15) O   6                  0.00000    14.03659   
   240. RY*(  16) O   6                  0.00000     3.68688   
   241. RY*(  17) O   6                  0.00000     3.07477   
   242. RY*(  18) O   6                  0.00000    13.94068   
   243. RY*(  19) O   6                  0.00000     4.84115   
   244. RY*(  20) O   6                  0.00000     2.63466   
   245. RY*(  21) O   6                  0.00000    13.73311   
   246. RY*(  22) O   6                  0.00001     1.67992   
   247. RY*(  23) O   6                  0.00000     2.99861   
   248. RY*(  24) O   6                  0.00000    14.00207   
   249. RY*(  25) O   6                  0.00001     1.56220   
   250. RY*(  26) O   6                  0.00000     3.13129   
   251. RY*(  27) O   6                  0.00000    14.01930   
   252. RY*(  28) O   6                  0.00000     4.98629   
   253. RY*(  29) O   6                  0.00000     4.74892   
   254. RY*(  30) O   6                  0.00000     5.06682   
   255. RY*(  31) O   6                  0.00000     4.74270   
   256. RY*(  32) O   6                  0.00000     4.84680   
   257. RY*(  33) O   6                  0.00000     4.90001   
   258. RY*(  34) O   6                  0.00000     4.82237   
   259. RY*(   1) N   7                  0.00145     0.86207   
   260. RY*(   2) N   7                  0.00128     0.51179   
   261. RY*(   3) N   7                  0.00037     1.29444   
   262. RY*(   4) N   7                  0.00024     2.73898   
   263. RY*(   5) N   7                  0.00021     1.33426   
   264. RY*(   6) N   7                  0.00008     2.04201   
   265. RY*(   7) N   7                  0.00006     2.56973   
   266. RY*(   8) N   7                  0.00003     2.80601   
   267. RY*(   9) N   7                  0.00003     1.61133   
   268. RY*(  10) N   7                  0.00001     1.19229   
   269. RY*(  11) N   7                  0.00001     0.68824   
   270. RY*(  12) N   7                  0.00000     4.10059   
   271. RY*(  13) N   7                  0.00000     0.94230   
   272. RY*(  14) N   7                  0.00000     1.84192   
   273. RY*(  15) N   7                  0.00000     9.75314   
   274. RY*(  16) N   7                  0.00001     4.21953   
   275. RY*(  17) N   7                  0.00001     1.80640   
   276. RY*(  18) N   7                  0.00000     9.66743   
   277. RY*(  19) N   7                  0.00001     1.70565   
   278. RY*(  20) N   7                  0.00000     2.78950   
   279. RY*(  21) N   7                  0.00000     9.76986   
   280. RY*(  22) N   7                  0.00000    34.91974   
   281. RY*(  23) N   7                  0.00000     0.58794   
   282. RY*(  24) N   7                  0.00000    10.04512   
   283. RY*(  25) N   7                  0.00000     4.19124   
   284. RY*(  26) N   7                  0.00000     2.72816   
   285. RY*(  27) N   7                  0.00000     9.84352   
   286. RY*(  28) N   7                  0.00000     3.85613   
   287. RY*(  29) N   7                  0.00000     4.08489   
   288. RY*(  30) N   7                  0.00000     3.96602   
   289. RY*(  31) N   7                  0.00000     3.95361   
   290. RY*(  32) N   7                  0.00000     4.25896   
   291. RY*(  33) N   7                  0.00000     4.23398   
   292. RY*(  34) N   7                  0.00000     4.03342   
   293. RY*(   1) H   8                  0.00039     1.29394   
   294. RY*(   2) H   8                  0.00022     0.59339   
   295. RY*(   3) H   8                  0.00020     0.75557   
   296. RY*(   4) H   8                  0.00009     1.80994   
   297. RY*(   5) H   8                  0.00004     2.12392   
   298. RY*(   6) H   8                  0.00005     1.67517   
   299. RY*(   7) H   8                  0.00001     0.73821   
   300. RY*(   8) H   8                  0.00001     1.54195   
   301. RY*(   9) H   8                  0.00001     3.13626   
   302. RY*(  10) H   8                  0.00000     8.18501   
   303. RY*(  11) H   8                  0.00000     8.11530   
   304. RY*(  12) H   8                  0.00000     8.34709   
   305. RY*(  13) H   8                  0.00000     3.44867   
   306. RY*(  14) H   8                  0.00000     3.42766   
   307. RY*(  15) H   8                  0.00000     3.82778   
   308. RY*(  16) H   8                  0.00000     3.54019   
   309. RY*(  17) H   8                  0.00000     3.65922   
   310. RY*(   1) H   9                  0.00029     1.09846   
   311. RY*(   2) H   9                  0.00016     0.66601   
   312. RY*(   3) H   9                  0.00010     1.00520   
   313. RY*(   4) H   9                  0.00007     1.52283   
   314. RY*(   5) H   9                  0.00005     2.74006   
   315. RY*(   6) H   9                  0.00003     2.11003   
   316. RY*(   7) H   9                  0.00001     1.26744   
   317. RY*(   8) H   9                  0.00001     0.77501   
   318. RY*(   9) H   9                  0.00000     8.17793   
   319. RY*(  10) H   9                  0.00001     3.33527   
   320. RY*(  11) H   9                  0.00000     7.82883   
   321. RY*(  12) H   9                  0.00000     7.37514   
   322. RY*(  13) H   9                  0.00000     3.64674   
   323. RY*(  14) H   9                  0.00000     3.29389   
   324. RY*(  15) H   9                  0.00000     3.64162   
   325. RY*(  16) H   9                  0.00000     3.76202   
   326. RY*(  17) H   9                  0.00000     3.40290   
   327. RY*(   1) H  10                  0.00040     0.81049   
   328. RY*(   2) H  10                  0.00026     1.84743   
   329. RY*(   3) H  10                  0.00020     1.79671   
   330. RY*(   4) H  10                  0.00012     0.68373   
   331. RY*(   5) H  10                  0.00006     0.82854   
   332. RY*(   6) H  10                  0.00002     2.85391   
   333. RY*(   7) H  10                  0.00002     3.65866   
   334. RY*(   8) H  10                  0.00003     0.67967   
   335. RY*(   9) H  10                  0.00000     8.53230   
   336. RY*(  10) H  10                  0.00000     1.62526   
   337. RY*(  11) H  10                  0.00000     7.87790   
   338. RY*(  12) H  10                  0.00000     7.69515   
   339. RY*(  13) H  10                  0.00000     3.51536   
   340. RY*(  14) H  10                  0.00000     3.15168   
   341. RY*(  15) H  10                  0.00000     3.66939   
   342. RY*(  16) H  10                  0.00000     3.75147   
   343. RY*(  17) H  10                  0.00000     3.27711   
   344. RY*(   1) H  11                  0.00040     0.81480   
   345. RY*(   2) H  11                  0.00025     1.49169   
   346. RY*(   3) H  11                  0.00021     1.49296   
   347. RY*(   4) H  11                  0.00010     0.96959   
   348. RY*(   5) H  11                  0.00007     1.30337   
   349. RY*(   6) H  11                  0.00004     1.26445   
   350. RY*(   7) H  11                  0.00002     3.81883   
   351. RY*(   8) H  11                  0.00002     1.89032   
   352. RY*(   9) H  11                  0.00000     8.16192   
   353. RY*(  10) H  11                  0.00000     1.70550   
   354. RY*(  11) H  11                  0.00000     7.83671   
   355. RY*(  12) H  11                  0.00000     8.07837   
   356. RY*(  13) H  11                  0.00000     3.39369   
   357. RY*(  14) H  11                  0.00000     3.41763   
   358. RY*(  15) H  11                  0.00000     3.74044   
   359. RY*(  16) H  11                  0.00000     3.50504   
   360. RY*(  17) H  11                  0.00000     3.57197   
   361. RY*(   1) C  12                  0.00143     0.91858   
   362. RY*(   2) C  12                  0.00084     0.92457   
   363. RY*(   3) C  12                  0.00059     0.93044   
   364. RY*(   4) C  12                  0.00006     1.29612   
   365. RY*(   5) C  12                  0.00006     1.51838   
   366. RY*(   6) C  12                  0.00003     1.10048   
   367. RY*(   7) C  12                  0.00000    22.74782   
   368. RY*(   8) C  12                  0.00000     1.06286   
   369. RY*(   9) C  12                  0.00000     1.69424   
   370. RY*(  10) C  12                  0.00000     0.44385   
   371. RY*(  11) C  12                  0.00000     1.37187   
   372. RY*(  12) C  12                  0.00000     1.88783   
   373. RY*(  13) C  12                  0.00001     0.94290   
   374. RY*(  14) C  12                  0.00000     2.29941   
   375. RY*(  15) C  12                  0.00000     6.31755   
   376. RY*(  16) C  12                  0.00001     1.35744   
   377. RY*(  17) C  12                  0.00000     2.05232   
   378. RY*(  18) C  12                  0.00000     5.97306   
   379. RY*(  19) C  12                  0.00000     1.49623   
   380. RY*(  20) C  12                  0.00000     2.25123   
   381. RY*(  21) C  12                  0.00000     5.80169   
   382. RY*(  22) C  12                  0.00001     1.37056   
   383. RY*(  23) C  12                  0.00000     2.06676   
   384. RY*(  24) C  12                  0.00000     6.08537   
   385. RY*(  25) C  12                  0.00000     1.68300   
   386. RY*(  26) C  12                  0.00000     2.53023   
   387. RY*(  27) C  12                  0.00000     6.49981   
   388. RY*(  28) C  12                  0.00000     3.63632   
   389. RY*(  29) C  12                  0.00000     3.52114   
   390. RY*(  30) C  12                  0.00000     3.60777   
   391. RY*(  31) C  12                  0.00000     3.60820   
   392. RY*(  32) C  12                  0.00000     3.68192   
   393. RY*(  33) C  12                  0.00000     3.61517   
   394. RY*(  34) C  12                  0.00000     3.58006   
   395. RY*(   1) H  13                  0.00018     0.79980   
   396. RY*(   2) H  13                  0.00013     1.42070   
   397. RY*(   3) H  13                  0.00006     2.35209   
   398. RY*(   4) H  13                  0.00004     1.16676   
   399. RY*(   5) H  13                  0.00003     1.48244   
   400. RY*(   6) H  13                  0.00000     7.94298   
   401. RY*(   7) H  13                  0.00000     0.84871   
   402. RY*(   8) H  13                  0.00000     3.15195   
   403. RY*(   9) H  13                  0.00000     7.28965   
   404. RY*(  10) H  13                  0.00000     0.88305   
   405. RY*(  11) H  13                  0.00000     3.66761   
   406. RY*(  12) H  13                  0.00000     6.83396   
   407. RY*(  13) H  13                  0.00000     3.76008   
   408. RY*(  14) H  13                  0.00000     3.66881   
   409. RY*(  15) H  13                  0.00000     3.42487   
   410. RY*(  16) H  13                  0.00000     3.84438   
   411. RY*(  17) H  13                  0.00000     3.48956   
   412. RY*(   1) H  14                  0.00025     0.86393   
   413. RY*(   2) H  14                  0.00011     1.55898   
   414. RY*(   3) H  14                  0.00007     2.11333   
   415. RY*(   4) H  14                  0.00004     1.12679   
   416. RY*(   5) H  14                  0.00003     1.26740   
   417. RY*(   6) H  14                  0.00000     7.55614   
   418. RY*(   7) H  14                  0.00001     0.99922   
   419. RY*(   8) H  14                  0.00001     2.01050   
   420. RY*(   9) H  14                  0.00000     7.03658   
   421. RY*(  10) H  14                  0.00001     1.75446   
   422. RY*(  11) H  14                  0.00001     3.55639   
   423. RY*(  12) H  14                  0.00000     8.61191   
   424. RY*(  13) H  14                  0.00000     3.06211   
   425. RY*(  14) H  14                  0.00000     3.77111   
   426. RY*(  15) H  14                  0.00000     3.81844   
   427. RY*(  16) H  14                  0.00000     3.09960   
   428. RY*(  17) H  14                  0.00000     4.05277   
   429. RY*(   1) H  15                  0.00023     0.87424   
   430. RY*(   2) H  15                  0.00012     1.60316   
   431. RY*(   3) H  15                  0.00010     1.73099   
   432. RY*(   4) H  15                  0.00003     0.73671   
   433. RY*(   5) H  15                  0.00001     2.10762   
   434. RY*(   6) H  15                  0.00001     1.38458   
   435. RY*(   7) H  15                  0.00000     7.34307   
   436. RY*(   8) H  15                  0.00000     3.80548   
   437. RY*(   9) H  15                  0.00000     8.25855   
   438. RY*(  10) H  15                  0.00001     0.77293   
   439. RY*(  11) H  15                  0.00001     2.39028   
   440. RY*(  12) H  15                  0.00000     7.14368   
   441. RY*(  13) H  15                  0.00000     3.81661   
   442. RY*(  14) H  15                  0.00000     3.18938   
   443. RY*(  15) H  15                  0.00000     3.84472   
   444. RY*(  16) H  15                  0.00000     3.71894   
   445. RY*(  17) H  15                  0.00000     3.41848   
   446. RY*(   1) C  16                  0.00100     0.88983   
   447. RY*(   2) C  16                  0.00041     1.48556   
   448. RY*(   3) C  16                  0.00037     0.65135   
   449. RY*(   4) C  16                  0.00014     1.18461   
   450. RY*(   5) C  16                  0.00011     1.34031   
   451. RY*(   6) C  16                  0.00005     1.38923   
   452. RY*(   7) C  16                  0.00000     0.51156   
   453. RY*(   8) C  16                  0.00001     0.71807   
   454. RY*(   9) C  16                  0.00000     2.36511   
   455. RY*(  10) C  16                  0.00000    22.64482   
   456. RY*(  11) C  16                  0.00000     0.67363   
   457. RY*(  12) C  16                  0.00000     2.45054   
   458. RY*(  13) C  16                  0.00001     1.14559   
   459. RY*(  14) C  16                  0.00000     1.64483   
   460. RY*(  15) C  16                  0.00000     6.48859   
   461. RY*(  16) C  16                  0.00001     1.04093   
   462. RY*(  17) C  16                  0.00000     1.90619   
   463. RY*(  18) C  16                  0.00000     6.76958   
   464. RY*(  19) C  16                  0.00000     0.50001   
   465. RY*(  20) C  16                  0.00000     2.06203   
   466. RY*(  21) C  16                  0.00000     6.82931   
   467. RY*(  22) C  16                  0.00000     2.18518   
   468. RY*(  23) C  16                  0.00000     2.08706   
   469. RY*(  24) C  16                  0.00000     6.87695   
   470. RY*(  25) C  16                  0.00001     0.95602   
   471. RY*(  26) C  16                  0.00000     1.63713   
   472. RY*(  27) C  16                  0.00000     6.42595   
   473. RY*(  28) C  16                  0.00000     3.58961   
   474. RY*(  29) C  16                  0.00000     3.55642   
   475. RY*(  30) C  16                  0.00000     3.60428   
   476. RY*(  31) C  16                  0.00000     3.67535   
   477. RY*(  32) C  16                  0.00000     3.52413   
   478. RY*(  33) C  16                  0.00000     3.59482   
   479. RY*(  34) C  16                  0.00000     3.42777   
   480. RY*(   1) H  17                  0.00020     1.19296   
   481. RY*(   2) H  17                  0.00013     1.39906   
   482. RY*(   3) H  17                  0.00005     2.76477   
   483. RY*(   4) H  17                  0.00006     1.22532   
   484. RY*(   5) H  17                  0.00003     1.88175   
   485. RY*(   6) H  17                  0.00002     1.50919   
   486. RY*(   7) H  17                  0.00000     0.77101   
   487. RY*(   8) H  17                  0.00000     1.53451   
   488. RY*(   9) H  17                  0.00000     7.00005   
   489. RY*(  10) H  17                  0.00001     2.72875   
   490. RY*(  11) H  17                  0.00000     8.12606   
   491. RY*(  12) H  17                  0.00000     8.13629   
   492. RY*(  13) H  17                  0.00000     3.56606   
   493. RY*(  14) H  17                  0.00000     3.54327   
   494. RY*(  15) H  17                  0.00000     3.61332   
   495. RY*(  16) H  17                  0.00000     3.51627   
   496. RY*(  17) H  17                  0.00000     3.62585   
   497. RY*(   1) H  18                  0.00022     1.32197   
   498. RY*(   2) H  18                  0.00013     1.06383   
   499. RY*(   3) H  18                  0.00008     1.39642   
   500. RY*(   4) H  18                  0.00006     2.75867   
   501. RY*(   5) H  18                  0.00002     1.38095   
   502. RY*(   6) H  18                  0.00002     2.09490   
   503. RY*(   7) H  18                  0.00000     0.82727   
   504. RY*(   8) H  18                  0.00000     1.35658   
   505. RY*(   9) H  18                  0.00000     8.02914   
   506. RY*(  10) H  18                  0.00000     2.53526   
   507. RY*(  11) H  18                  0.00000     7.50282   
   508. RY*(  12) H  18                  0.00000     7.86003   
   509. RY*(  13) H  18                  0.00000     3.52066   
   510. RY*(  14) H  18                  0.00000     3.53020   
   511. RY*(  15) H  18                  0.00000     3.64813   
   512. RY*(  16) H  18                  0.00000     3.49949   
   513. RY*(  17) H  18                  0.00000     3.77267   
   514. RY*(   1) H  19                  0.00023     1.02972   
   515. RY*(   2) H  19                  0.00012     1.50080   
   516. RY*(   3) H  19                  0.00005     1.12831   
   517. RY*(   4) H  19                  0.00006     2.73200   
   518. RY*(   5) H  19                  0.00004     1.37927   
   519. RY*(   6) H  19                  0.00002     2.90637   
   520. RY*(   7) H  19                  0.00003     2.12986   
   521. RY*(   8) H  19                  0.00000     1.28050   
   522. RY*(   9) H  19                  0.00000     8.27111   
   523. RY*(  10) H  19                  0.00000     7.61187   
   524. RY*(  11) H  19                  0.00001     0.96926   
   525. RY*(  12) H  19                  0.00000     7.21952   
   526. RY*(  13) H  19                  0.00000     3.64276   
   527. RY*(  14) H  19                  0.00000     3.24828   
   528. RY*(  15) H  19                  0.00000     3.89222   
   529. RY*(  16) H  19                  0.00000     3.84407   
   530. RY*(  17) H  19                  0.00000     3.39905   
   594. BD*(   1) C   1 - O   2          0.01006     0.16623   
   595. BD*(   1) C   1 - N   3          0.03162     0.10750   
   596. BD*(   1) C   1 - C  16          0.01715     0.06185   
   597. BD*(   1) N   3 - C   4          0.01090    -0.00835   
   598. BD*(   1) N   3 - H  10          0.00618     0.08028   
   599. BD*(   1) C   4 - C   5          0.03006     0.00894   
   600. BD*(   1) C   4 - H   8          0.00688     0.05639   
   601. BD*(   1) C   4 - H   9          0.00542     0.06779   
   602. BD*(   1) C   5 - O   6          0.00992     0.13491   
   603. BD*(   1) C   5 - N   7          0.02725     0.14765   
   604. BD*(   2) C   5 - N   7          0.18410    -0.37155  597(v),600(v),194(g),609(v)
                                                    51(r)
   605. BD*(   1) N   7 - H  11          0.00661     0.09047   
   606. BD*(   1) N   7 - C  12          0.00511     0.01585   
   607. BD*(   1) C  12 - H  13          0.00127     0.13483   
   608. BD*(   1) C  12 - H  14          0.00330     0.12744   
   609. BD*(   1) C  12 - H  15          0.00414     0.11920   
   610. BD*(   1) C  16 - H  17          0.00184     0.13267   
   611. BD*(   1) C  16 - H  18          0.00191     0.13222   
   612. BD*(   1) C  16 - H  19          0.00148     0.12418   
       -------------------------------
              Total Lewis   34.20757  ( 97.8203%)
        Valence non-Lewis    0.70048  (  2.0031%)
        Rydberg non-Lewis    0.06175  (  0.1766%)
       -------------------------------
            Total unit  1   34.96981  (100.0000%)
           Charge unit  1    0.03019

 Molecular unit  2  (Cu)
    29. CR (   1)Cu  20                  1.00000  -322.70438   
    30. CR (   2)Cu  20                  1.00000   -38.49103   
    31. CR (   3)Cu  20                  0.99996    -5.93783   
    32. CR (   4)Cu  20                  1.00000   -34.29866   
    33. CR (   5)Cu  20                  0.99998    -3.22509   
    34. CR (   6)Cu  20                  1.00000   -34.29947   
    35. CR (   7)Cu  20                  0.99997    -3.22666   
    36. CR (   8)Cu  20                  1.00000   -34.29542   
    37. CR (   9)Cu  20                  0.99999    -3.21866   
    46. LP (   1)Cu  20                  0.99991    -0.65277   
    47. LP (   2)Cu  20                  0.99990    -0.65260  604(r)
    48. LP (   3)Cu  20                  0.99985    -0.65408   
    49. LP (   4)Cu  20                  0.99950    -0.65340   
    50. LP (   5)Cu  20                  0.99859    -0.65965  227(r),226(r),225(r)
    51. LP*(   6)Cu  20                  0.02498    -0.31026   
    52. LP*(   7)Cu  20                  0.00378    -0.10516   
    53. LP*(   8)Cu  20                  0.00150    -0.03536   
    54. LP*(   9)Cu  20                  0.00087    -0.07757   
   531. RY*(   1)Cu  20                  0.00045     0.31085   
   532. RY*(   2)Cu  20                  0.00032     0.43472   
   533. RY*(   3)Cu  20                  0.00028     0.42879   
   534. RY*(   4)Cu  20                  0.00015     0.70657   
   535. RY*(   5)Cu  20                  0.00006     0.53941   
   536. RY*(   6)Cu  20                  0.00003     0.31361   
   537. RY*(   7)Cu  20                  0.00002     0.98383   
   538. RY*(   8)Cu  20                  0.00000    38.40086   
   539. RY*(   9)Cu  20                  0.00000   786.90886   
   540. RY*(  10)Cu  20                  0.00000   339.16799   
   541. RY*(  11)Cu  20                  0.00000     2.50669   
   542. RY*(  12)Cu  20                  0.00000    13.45112   
   543. RY*(  13)Cu  20                  0.00000    38.39882   
   544. RY*(  14)Cu  20                  0.00000     7.00690   
   545. RY*(  15)Cu  20                  0.00000    64.47875   
   546. RY*(  16)Cu  20                  0.00000     1.97331   
   547. RY*(  17)Cu  20                  0.00000    13.39813   
   548. RY*(  18)Cu  20                  0.00000    38.40847   
   549. RY*(  19)Cu  20                  0.00000     0.74861   
   550. RY*(  20)Cu  20                  0.00000     1.52328   
   551. RY*(  21)Cu  20                  0.00000     7.10175   
   552. RY*(  22)Cu  20                  0.00000     2.35511   
   553. RY*(  23)Cu  20                  0.00000     1.47367   
   554. RY*(  24)Cu  20                  0.00000     7.00943   
   555. RY*(  25)Cu  20                  0.00000     0.60984   
   556. RY*(  26)Cu  20                  0.00000     1.48115   
   557. RY*(  27)Cu  20                  0.00000     7.07665   
   558. RY*(  28)Cu  20                  0.00000    13.43314   
   559. RY*(  29)Cu  20                  0.00000     1.54139   
   560. RY*(  30)Cu  20                  0.00000     7.08002   
   561. RY*(  31)Cu  20                  0.00000     0.43126   
   562. RY*(  32)Cu  20                  0.00000     1.49031   
   563. RY*(  33)Cu  20                  0.00000     7.05403   
   564. RY*(  34)Cu  20                  0.00000     1.53852   
   565. RY*(  35)Cu  20                  0.00000     4.14909   
   566. RY*(  36)Cu  20                  0.00000    13.35326   
   567. RY*(  37)Cu  20                  0.00000     1.48757   
   568. RY*(  38)Cu  20                  0.00000     4.15562   
   569. RY*(  39)Cu  20                  0.00000    13.35446   
   570. RY*(  40)Cu  20                  0.00000     1.53903   
   571. RY*(  41)Cu  20                  0.00000     4.16359   
   572. RY*(  42)Cu  20                  0.00000    13.34995   
   573. RY*(  43)Cu  20                  0.00000     1.53463   
   574. RY*(  44)Cu  20                  0.00000     4.15649   
   575. RY*(  45)Cu  20                  0.00000    13.35488   
   576. RY*(  46)Cu  20                  0.00000     1.61487   
   577. RY*(  47)Cu  20                  0.00000     4.16789   
   578. RY*(  48)Cu  20                  0.00000    13.35253   
   579. RY*(  49)Cu  20                  0.00000     1.30208   
   580. RY*(  50)Cu  20                  0.00000     4.20270   
   581. RY*(  51)Cu  20                  0.00000    13.35713   
   582. RY*(  52)Cu  20                  0.00000     1.53333   
   583. RY*(  53)Cu  20                  0.00000     4.21180   
   584. RY*(  54)Cu  20                  0.00000    13.35895   
   585. RY*(  55)Cu  20                  0.00000     5.75409   
   586. RY*(  56)Cu  20                  0.00000     5.75473   
   587. RY*(  57)Cu  20                  0.00000     5.75741   
   588. RY*(  58)Cu  20                  0.00000     5.75189   
   589. RY*(  59)Cu  20                  0.00000     5.75527   
   590. RY*(  60)Cu  20                  0.00000     5.75957   
   591. RY*(  61)Cu  20                  0.00000     5.75429   
   592. RY*(  62)Cu  20                  0.00000     5.75313   
   593. RY*(  63)Cu  20                  0.00000     5.75071   
       -------------------------------
              Total Lewis   13.99765  ( 99.7686%)
        Valence non-Lewis    0.03112  (  0.2218%)
        Rydberg non-Lewis    0.00134  (  0.0096%)
       -------------------------------
            Total unit  2   14.03011  (100.0000%)
           Charge unit  2    0.46989
 Sorting of NBOs:                   29   30   34   32   36   21   25   22   26   24
 Sorting of NBOs:                   20   23   27   28   31   35   33   37    1    9
 Sorting of NBOs:                   10    2    4   43   39   13    5    6   12    3
 Sorting of NBOs:                    8    7   16   19   15   14   18   17   11   40
 Sorting of NBOs:                   50   48   49   46   47   44   41   45   42   38
 Sorting of NBOs:                  604   51   52   54   53  597  599  606  600  596
 Sorting of NBOs:                  601  598  605  595  609  612  608  611  610  607
 Sorting of NBOs:                  602  603  594   91  531  536   89  227  533  561
 Sorting of NBOs:                  532  370  226  158  225  464  452  260   90  535
 Sorting of NBOs:                  281  294  123  555  448  311  456  334  330  269
 Sorting of NBOs:                  534  453  432  299  549  295  486  438  317   55
 Sorting of NBOs:                  395  327   62  344  191  147  157  503  331  401
 Sorting of NBOs:                  124   92  259  412  429  404  446  361  362  125
 Sorting of NBOs:                  363  141  271  373  470  524  347  537  202  418
 Sorting of NBOs:                  312  228  135  514   57  461  368  498  310  366
 Sorting of NBOs:                  415  516  458  127  160   80  398  449  126  268
 Sorting of NBOs:                  480   94  229  483  349  416  316  162  198  521
 Sorting of NBOs:                  293  261  364  579  348  195   93  497  169  263
 Sorting of NBOs:                  101   74  450  504  376  235  382  371  145  518
 Sorting of NBOs:                  501  163  434  232  451   70  499  481  197  396
 Sorting of NBOs:                  159  113  215  192  553  193  556  399  447  567
 Sorting of NBOs:                  562  345  346  379  515   59  485   97  365  313
 Sorting of NBOs:                  550  231  161   99  582  487  573  564  570  559
 Sorting of NBOs:                  300  230  413  249   64  430  267  576  336  471
 Sorting of NBOs:                  459  298  246  175  212  385  369  353  277   58
 Sorting of NBOs:                  199   61  431  200  421   67  194  329  275  296
 Sorting of NBOs:                   56  164  272  328   60  484  372  351  462  196
 Sorting of NBOs:                  201   98  170  546  419  264  377   95  465  383
 Sorting of NBOs:                  468   77  502  433  315  414  297  165  520  128
 Sorting of NBOs:                  130  131   79  181  467  166  168  380   73  374
 Sorting of NBOs:                  397  552  454  439  182  234  457  210  178  173
 Sorting of NBOs:                  136  541  206  386  506  129  265  108  207  142
 Sorting of NBOs:                   66  244  179  148  284  489  517  262  314  176
 Sorting of NBOs:                  167  500   68  482  278  266   63  133  332  204
 Sorting of NBOs:                  519  233  247  424  241  111  427  132   65  250
 Sorting of NBOs:                   96  301  340  402  114  442  218  105   82  527
 Sorting of NBOs:                   83  343  190  323   84  185  319  238  102  107
 Sorting of NBOs:                  219  356  530  326  189  357  445  220  409  306
 Sorting of NBOs:                  479  184  305   85  411  512  359  186  339  495
 Sorting of NBOs:                  509  389  477  510  187   86  308  493  422  474
 Sorting of NBOs:                  492  360  394  473  478  475  390  391  494  393
 Sorting of NBOs:                  188  496   87  388  324  526  322  511  333  309
 Sorting of NBOs:                  405  408  341  476  223  392  240  209  444  222
 Sorting of NBOs:                  358   88  342  407  325  150  425  513  436  152
 Sorting of NBOs:                  441  426  350  224  221  307  138  529  410  443
 Sorting of NBOs:                  286  528  151  134  289  288  154  292  428  236
 Sorting of NBOs:                  155  287  270  153  565  156  568  574  571  577
 Sorting of NBOs:                  283  580  583  274  291  290  144  203  119  117
 Sorting of NBOs:                  100  255  253  110  258  243  256  120  257  116
 Sorting of NBOs:                  122  205  121  252  254  118  171  180  593  588
 Sorting of NBOs:                  592  585  591  586  589  587  590  381  378  384
 Sorting of NBOs:                  183  375  472  174  460  387  177  213  463  466
 Sorting of NBOs:                  217  406   81  469   75  211  488  544  554  214
 Sorting of NBOs:                  420   72  563  557  560  551  216  440  208   69
 Sorting of NBOs:                  525   78  403  435  321  507  417  523  338  320
 Sorting of NBOs:                  354  508  337  400   71  505  355  303  490  491
 Sorting of NBOs:                  352  318  302  437  522  304   76  335  423  149
 Sorting of NBOs:                  276  137  273  279  285  140  143  282  146  572
 Sorting of NBOs:                  578  566  569  575  581  584  547  558  542  245
 Sorting of NBOs:                  112  109  115  242  106  248  251  239  103  172
 Sorting of NBOs:                  455  367  139  280  543  538  548  104  237  545
 Sorting of NBOs:                  540  539
 Reordering of NBOs for storage:    29   30   34   32   36   21   25   22   26   24
 Reordering of NBOs for storage:    20   23   27   28   31   35   33   37    1    9
 Reordering of NBOs for storage:    10    2    4   43   39   13    5    6   12    3
 Reordering of NBOs for storage:     8    7   16   19   15   14   18   17   11   40
 Reordering of NBOs for storage:    50   48   49   46   47   44   41   45   42   38
 Reordering of NBOs for storage:   604   51   52   54   53  597  599  606  600  596
 Reordering of NBOs for storage:   601  598  605  595  609  612  608  611  610  607
 Reordering of NBOs for storage:   602  603  594   91  531  536   89  227  533  561
 Reordering of NBOs for storage:   532  370  226  158  225  464  452  260   90  535
 Reordering of NBOs for storage:   281  294  123  555  448  311  456  334  330  269
 Reordering of NBOs for storage:   534  453  432  299  549  295  486  438  317   55
 Reordering of NBOs for storage:   395  327   62  344  191  147  157  503  331  401
 Reordering of NBOs for storage:   124   92  259  412  429  404  446  361  362  125
 Reordering of NBOs for storage:   363  141  271  373  470  524  347  537  202  418
 Reordering of NBOs for storage:   312  228  135  514   57  461  368  498  310  366
 Reordering of NBOs for storage:   415  516  458  127  160   80  398  449  126  268
 Reordering of NBOs for storage:   480   94  229  483  349  416  316  162  198  521
 Reordering of NBOs for storage:   293  261  364  579  348  195   93  497  169  263
 Reordering of NBOs for storage:   101   74  450  504  376  235  382  371  145  518
 Reordering of NBOs for storage:   501  163  434  232  451   70  499  481  197  396
 Reordering of NBOs for storage:   159  113  215  192  553  193  556  399  447  567
 Reordering of NBOs for storage:   562  345  346  379  515   59  485   97  365  313
 Reordering of NBOs for storage:   550  231  161   99  582  487  573  564  570  559
 Reordering of NBOs for storage:   300  230  413  249   64  430  267  576  336  471
 Reordering of NBOs for storage:   459  298  246  175  212  385  369  353  277   58
 Reordering of NBOs for storage:   199   61  431  200  421   67  194  329  275  296
 Reordering of NBOs for storage:    56  164  272  328   60  484  372  351  462  196
 Reordering of NBOs for storage:   201   98  170  546  419  264  377   95  465  383
 Reordering of NBOs for storage:   468   77  502  433  315  414  297  165  520  128
 Reordering of NBOs for storage:   130  131   79  181  467  166  168  380   73  374
 Reordering of NBOs for storage:   397  552  454  439  182  234  457  210  178  173
 Reordering of NBOs for storage:   136  541  206  386  506  129  265  108  207  142
 Reordering of NBOs for storage:    66  244  179  148  284  489  517  262  314  176
 Reordering of NBOs for storage:   167  500   68  482  278  266   63  133  332  204
 Reordering of NBOs for storage:   519  233  247  424  241  111  427  132   65  250
 Reordering of NBOs for storage:    96  301  340  402  114  442  218  105   82  527
 Reordering of NBOs for storage:    83  343  190  323   84  185  319  238  102  107
 Reordering of NBOs for storage:   219  356  530  326  189  357  445  220  409  306
 Reordering of NBOs for storage:   479  184  305   85  411  512  359  186  339  495
 Reordering of NBOs for storage:   509  389  477  510  187   86  308  493  422  474
 Reordering of NBOs for storage:   492  360  394  473  478  475  390  391  494  393
 Reordering of NBOs for storage:   188  496   87  388  324  526  322  511  333  309
 Reordering of NBOs for storage:   405  408  341  476  223  392  240  209  444  222
 Reordering of NBOs for storage:   358   88  342  407  325  150  425  513  436  152
 Reordering of NBOs for storage:   441  426  350  224  221  307  138  529  410  443
 Reordering of NBOs for storage:   286  528  151  134  289  288  154  292  428  236
 Reordering of NBOs for storage:   155  287  270  153  565  156  568  574  571  577
 Reordering of NBOs for storage:   283  580  583  274  291  290  144  203  119  117
 Reordering of NBOs for storage:   100  255  253  110  258  243  256  120  257  116
 Reordering of NBOs for storage:   122  205  121  252  254  118  171  180  593  588
 Reordering of NBOs for storage:   592  585  591  586  589  587  590  381  378  384
 Reordering of NBOs for storage:   183  375  472  174  460  387  177  213  463  466
 Reordering of NBOs for storage:   217  406   81  469   75  211  488  544  554  214
 Reordering of NBOs for storage:   420   72  563  557  560  551  216  440  208   69
 Reordering of NBOs for storage:   525   78  403  435  321  507  417  523  338  320
 Reordering of NBOs for storage:   354  508  337  400   71  505  355  303  490  491
 Reordering of NBOs for storage:   352  318  302  437  522  304   76  335  423  149
 Reordering of NBOs for storage:   276  137  273  279  285  140  143  282  146  572
 Reordering of NBOs for storage:   578  566  569  575  581  584  547  558  542  245
 Reordering of NBOs for storage:   112  109  115  242  106  248  251  239  103  172
 Reordering of NBOs for storage:   455  367  139  280  543  538  548  104  237  545
 Reordering of NBOs for storage:   540  539
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  
 Labels of output orbitals:  BD  BD  BD  LP  LP  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  
 Labels of output orbitals:  LP  LP  LP  LP  LP  LP  LP  LP  LP  LP* BD* LP* LP* LP* LP* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 


 ***************************************************
 *******         Beta  spin orbitals         *******
 ***************************************************


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    C    1  S      Cor( 1S)     0.99968     -10.50487
     2    C    1  S      Val( 2S)     0.41643      -0.50845
     3    C    1  S      Ryd( 3S)     0.00183       0.54612
     4    C    1  S      Ryd( 5S)     0.00004      12.74237
     5    C    1  S      Ryd( 4S)     0.00001       8.85883
     6    C    1  px     Val( 2p)     0.46505      -0.39692
     7    C    1  px     Ryd( 3p)     0.00234       0.97125
     8    C    1  px     Ryd( 5p)     0.00005       1.78540
     9    C    1  px     Ryd( 4p)     0.00004       1.07684
    10    C    1  py     Val( 2p)     0.38094      -0.36590
    11    C    1  py     Ryd( 3p)     0.00562       0.79844
    12    C    1  py     Ryd( 5p)     0.00010       1.87764
    13    C    1  py     Ryd( 4p)     0.00004       1.10495
    14    C    1  pz     Val( 2p)     0.39242      -0.44440
    15    C    1  pz     Ryd( 3p)     0.00155       0.59171
    16    C    1  pz     Ryd( 5p)     0.00004       1.68768
    17    C    1  pz     Ryd( 4p)     0.00007       1.05867
    18    C    1  dxy    Ryd( 3d)     0.00129       1.96282
    19    C    1  dxy    Ryd( 4d)     0.00015       2.39509
    20    C    1  dxy    Ryd( 5d)     0.00001       7.23527
    21    C    1  dxz    Ryd( 3d)     0.00030       1.73646
    22    C    1  dxz    Ryd( 4d)     0.00029       1.91414
    23    C    1  dxz    Ryd( 5d)     0.00001       6.96675
    24    C    1  dyz    Ryd( 3d)     0.00076       1.68841
    25    C    1  dyz    Ryd( 4d)     0.00027       1.76990
    26    C    1  dyz    Ryd( 5d)     0.00001       6.89586
    27    C    1  dx2y2  Ryd( 3d)     0.00077       2.14642
    28    C    1  dx2y2  Ryd( 4d)     0.00027       2.22898
    29    C    1  dx2y2  Ryd( 5d)     0.00001       7.31048
    30    C    1  dz2    Ryd( 3d)     0.00065       1.52456
    31    C    1  dz2    Ryd( 4d)     0.00019       1.77084
    32    C    1  dz2    Ryd( 5d)     0.00000       6.77486
    33    C    1  f(0)   Ryd( 4f)     0.00003       3.28319
    34    C    1  f(C1)  Ryd( 4f)     0.00002       3.27986
    35    C    1  f(S1)  Ryd( 4f)     0.00005       3.34505
    36    C    1  f(C2)  Ryd( 4f)     0.00003       3.57008
    37    C    1  f(S2)  Ryd( 4f)     0.00004       3.60651
    38    C    1  f(C3)  Ryd( 4f)     0.00002       3.98820
    39    C    1  f(S3)  Ryd( 4f)     0.00003       3.78429

    40    O    2  S      Cor( 1S)     0.99988     -19.23111
    41    O    2  S      Val( 2S)     0.85962      -1.24912
    42    O    2  S      Ryd( 3S)     0.00021       1.05680
    43    O    2  S      Ryd( 4S)     0.00006       1.43928
    44    O    2  S      Ryd( 5S)     0.00000      49.30413
    45    O    2  px     Val( 2p)     0.63163      -0.57527
    46    O    2  px     Ryd( 3p)     0.00319       0.44128
    47    O    2  px     Ryd( 4p)     0.00007       1.04464
    48    O    2  px     Ryd( 5p)     0.00001       5.00718
    49    O    2  py     Val( 2p)     0.78358      -0.64262
    50    O    2  py     Ryd( 3p)     0.00035       0.53568
    51    O    2  py     Ryd( 4p)     0.00005       1.15151
    52    O    2  py     Ryd( 5p)     0.00003       5.24178
    53    O    2  pz     Val( 2p)     0.79039      -0.61267
    54    O    2  pz     Ryd( 3p)     0.00064       0.36752
    55    O    2  pz     Ryd( 4p)     0.00005       0.83823
    56    O    2  pz     Ryd( 5p)     0.00001       4.88928
    57    O    2  dxy    Ryd( 3d)     0.00123       1.12826
    58    O    2  dxy    Ryd( 4d)     0.00008       3.35873
    59    O    2  dxy    Ryd( 5d)     0.00000      14.16452
    60    O    2  dxz    Ryd( 3d)     0.00088       0.91598
    61    O    2  dxz    Ryd( 4d)     0.00007       3.15754
    62    O    2  dxz    Ryd( 5d)     0.00000      14.05681
    63    O    2  dyz    Ryd( 3d)     0.00277       1.18337
    64    O    2  dyz    Ryd( 4d)     0.00006       3.24864
    65    O    2  dyz    Ryd( 5d)     0.00000      14.14177
    66    O    2  dx2y2  Ryd( 3d)     0.00241       1.27696
    67    O    2  dx2y2  Ryd( 4d)     0.00010       3.32362
    68    O    2  dx2y2  Ryd( 5d)     0.00000      14.17400
    69    O    2  dz2    Ryd( 3d)     0.00177       0.95749
    70    O    2  dz2    Ryd( 4d)     0.00008       3.18927
    71    O    2  dz2    Ryd( 5d)     0.00000      14.07983
    72    O    2  f(0)   Ryd( 4f)     0.00002       4.96731
    73    O    2  f(C1)  Ryd( 4f)     0.00000       4.77921
    74    O    2  f(S1)  Ryd( 4f)     0.00008       5.21508
    75    O    2  f(C2)  Ryd( 4f)     0.00008       5.15192
    76    O    2  f(S2)  Ryd( 4f)     0.00002       5.05254
    77    O    2  f(C3)  Ryd( 4f)     0.00005       5.24690
    78    O    2  f(S3)  Ryd( 4f)     0.00008       5.18301

    79    N    3  S      Cor( 1S)     0.99964     -14.53762
    80    N    3  S      Val( 2S)     0.63865      -0.90214
    81    N    3  S      Ryd( 4S)     0.00040       1.65732
    82    N    3  S      Ryd( 3S)     0.00001       1.13308
    83    N    3  S      Ryd( 5S)     0.00000      34.76011
    84    N    3  px     Val( 2p)     0.65577      -0.58260
    85    N    3  px     Ryd( 4p)     0.00083       1.22906
    86    N    3  px     Ryd( 3p)     0.00005       0.92094
    87    N    3  px     Ryd( 5p)     0.00003       4.41674
    88    N    3  py     Val( 2p)     0.66997      -0.58667
    89    N    3  py     Ryd( 4p)     0.00120       0.84562
    90    N    3  py     Ryd( 3p)     0.00003       0.59614
    91    N    3  py     Ryd( 5p)     0.00001       4.51956
    92    N    3  pz     Val( 2p)     0.67451      -0.57981
    93    N    3  pz     Ryd( 4p)     0.00096       0.67527
    94    N    3  pz     Ryd( 3p)     0.00007       0.58414
    95    N    3  pz     Ryd( 5p)     0.00001       4.06410
    96    N    3  dxy    Ryd( 3d)     0.00092       2.07242
    97    N    3  dxy    Ryd( 4d)     0.00005       2.89319
    98    N    3  dxy    Ryd( 5d)     0.00000      10.22098
    99    N    3  dxz    Ryd( 3d)     0.00063       1.36040
   100    N    3  dxz    Ryd( 4d)     0.00006       2.63551
   101    N    3  dxz    Ryd( 5d)     0.00000      10.09939
   102    N    3  dyz    Ryd( 3d)     0.00067       1.09323
   103    N    3  dyz    Ryd( 4d)     0.00004       2.65195
   104    N    3  dyz    Ryd( 5d)     0.00000      10.04504
   105    N    3  dx2y2  Ryd( 3d)     0.00060       1.45534
   106    N    3  dx2y2  Ryd( 4d)     0.00014       2.82122
   107    N    3  dx2y2  Ryd( 5d)     0.00000      10.31094
   108    N    3  dz2    Ryd( 3d)     0.00053       1.12772
   109    N    3  dz2    Ryd( 4d)     0.00004       2.51740
   110    N    3  dz2    Ryd( 5d)     0.00000       9.94784
   111    N    3  f(0)   Ryd( 4f)     0.00008       3.92094
   112    N    3  f(C1)  Ryd( 4f)     0.00007       4.00705
   113    N    3  f(S1)  Ryd( 4f)     0.00007       3.95878
   114    N    3  f(C2)  Ryd( 4f)     0.00006       4.24680
   115    N    3  f(S2)  Ryd( 4f)     0.00007       4.16377
   116    N    3  f(C3)  Ryd( 4f)     0.00004       4.40022
   117    N    3  f(S3)  Ryd( 4f)     0.00005       4.40090

   118    C    4  S      Cor( 1S)     0.99955     -10.42633
   119    C    4  S      Val( 2S)     0.52318      -0.60264
   120    C    4  S      Ryd( 3S)     0.00120       0.99162
   121    C    4  S      Ryd( 4S)     0.00001       2.93243
   122    C    4  S      Ryd( 5S)     0.00000      20.16379
   123    C    4  px     Val( 2p)     0.46219      -0.43553
   124    C    4  px     Ryd( 3p)     0.00209       0.85930
   125    C    4  px     Ryd( 5p)     0.00010       1.73847
   126    C    4  px     Ryd( 4p)     0.00004       1.43649
   127    C    4  py     Val( 2p)     0.61194      -0.46318
   128    C    4  py     Ryd( 3p)     0.00297       0.72263
   129    C    4  py     Ryd( 5p)     0.00004       2.06617
   130    C    4  py     Ryd( 4p)     0.00003       1.23764
   131    C    4  pz     Val( 2p)     0.51966      -0.45211
   132    C    4  pz     Ryd( 3p)     0.00070       0.67413
   133    C    4  pz     Ryd( 5p)     0.00007       1.86721
   134    C    4  pz     Ryd( 4p)     0.00005       1.15493
   135    C    4  dxy    Ryd( 3d)     0.00055       1.35825
   136    C    4  dxy    Ryd( 4d)     0.00018       2.41621
   137    C    4  dxy    Ryd( 5d)     0.00001       6.51979
   138    C    4  dxz    Ryd( 3d)     0.00098       1.65154
   139    C    4  dxz    Ryd( 4d)     0.00024       2.33917
   140    C    4  dxz    Ryd( 5d)     0.00001       6.84585
   141    C    4  dyz    Ryd( 3d)     0.00068       1.26478
   142    C    4  dyz    Ryd( 4d)     0.00011       2.72093
   143    C    4  dyz    Ryd( 5d)     0.00001       6.79834
   144    C    4  dx2y2  Ryd( 3d)     0.00068       1.36409
   145    C    4  dx2y2  Ryd( 4d)     0.00021       2.55543
   146    C    4  dx2y2  Ryd( 5d)     0.00001       6.64509
   147    C    4  dz2    Ryd( 3d)     0.00029       1.09753
   148    C    4  dz2    Ryd( 4d)     0.00011       2.33694
   149    C    4  dz2    Ryd( 5d)     0.00001       6.30886
   150    C    4  f(0)   Ryd( 4f)     0.00000       3.50979
   151    C    4  f(C1)  Ryd( 4f)     0.00001       3.46398
   152    C    4  f(S1)  Ryd( 4f)     0.00001       3.52226
   153    C    4  f(C2)  Ryd( 4f)     0.00005       3.63374
   154    C    4  f(S2)  Ryd( 4f)     0.00003       3.66078
   155    C    4  f(C3)  Ryd( 4f)     0.00001       3.58929
   156    C    4  f(S3)  Ryd( 4f)     0.00002       3.61477

   157    C    5  S      Cor( 1S)     0.99962     -10.50590
   158    C    5  S      Val( 2S)     0.40413      -0.50814
   159    C    5  S      Ryd( 3S)     0.00188       0.57865
   160    C    5  S      Ryd( 5S)     0.00003      14.53435
   161    C    5  S      Ryd( 4S)     0.00001       6.92425
   162    C    5  px     Val( 2p)     0.44977      -0.38821
   163    C    5  px     Ryd( 4p)     0.00312       0.97013
   164    C    5  px     Ryd( 3p)     0.00006       0.48938
   165    C    5  px     Ryd( 5p)     0.00007       2.35098
   166    C    5  py     Val( 2p)     0.40690      -0.42767
   167    C    5  py     Ryd( 4p)     0.00384       0.69384
   168    C    5  py     Ryd( 3p)     0.00010       0.40696
   169    C    5  py     Ryd( 5p)     0.00009       2.40839
   170    C    5  pz     Val( 2p)     0.40431      -0.42898
   171    C    5  pz     Ryd( 4p)     0.00333       0.69217
   172    C    5  pz     Ryd( 3p)     0.00013       0.45689
   173    C    5  pz     Ryd( 5p)     0.00004       2.21432
   174    C    5  dxy    Ryd( 3d)     0.00061       1.92493
   175    C    5  dxy    Ryd( 4d)     0.00032       1.98667
   176    C    5  dxy    Ryd( 5d)     0.00001       7.08582
   177    C    5  dxz    Ryd( 3d)     0.00123       1.86679
   178    C    5  dxz    Ryd( 4d)     0.00027       2.06557
   179    C    5  dxz    Ryd( 5d)     0.00001       7.12712
   180    C    5  dyz    Ryd( 3d)     0.00030       1.82144
   181    C    5  dyz    Ryd( 4d)     0.00035       1.86764
   182    C    5  dyz    Ryd( 5d)     0.00000       6.99697
   183    C    5  dx2y2  Ryd( 3d)     0.00059       1.98542
   184    C    5  dx2y2  Ryd( 4d)     0.00026       2.11945
   185    C    5  dx2y2  Ryd( 5d)     0.00000       7.06767
   186    C    5  dz2    Ryd( 3d)     0.00069       1.65910
   187    C    5  dz2    Ryd( 4d)     0.00018       1.69832
   188    C    5  dz2    Ryd( 5d)     0.00001       6.77295
   189    C    5  f(0)   Ryd( 4f)     0.00003       3.32856
   190    C    5  f(C1)  Ryd( 4f)     0.00001       3.43640
   191    C    5  f(S1)  Ryd( 4f)     0.00006       3.35548
   192    C    5  f(C2)  Ryd( 4f)     0.00004       3.62672
   193    C    5  f(S2)  Ryd( 4f)     0.00005       3.69861
   194    C    5  f(C3)  Ryd( 4f)     0.00002       3.64585
   195    C    5  f(S3)  Ryd( 4f)     0.00002       3.53255

   196    O    6  S      Cor( 1S)     0.99989     -19.23306
   197    O    6  S      Val( 2S)     0.86417      -1.25296
   198    O    6  S      Ryd( 3S)     0.00024       1.01027
   199    O    6  S      Ryd( 4S)     0.00005       1.49322
   200    O    6  S      Ryd( 5S)     0.00000      49.39269
   201    O    6  px     Val( 2p)     0.79296      -0.60026
   202    O    6  px     Ryd( 3p)     0.00166       0.45952
   203    O    6  px     Ryd( 4p)     0.00007       1.06111
   204    O    6  px     Ryd( 5p)     0.00001       5.01988
   205    O    6  py     Val( 2p)     0.78134      -0.63497
   206    O    6  py     Ryd( 3p)     0.00092       0.41694
   207    O    6  py     Ryd( 4p)     0.00004       1.11142
   208    O    6  py     Ryd( 5p)     0.00002       5.12300
   209    O    6  pz     Val( 2p)     0.71523      -0.60818
   210    O    6  pz     Ryd( 3p)     0.00178       0.44137
   211    O    6  pz     Ryd( 4p)     0.00013       1.00938
   212    O    6  pz     Ryd( 5p)     0.00002       4.99605
   213    O    6  dxy    Ryd( 3d)     0.00079       0.95535
   214    O    6  dxy    Ryd( 4d)     0.00010       3.40255
   215    O    6  dxy    Ryd( 5d)     0.00000      14.11380
   216    O    6  dxz    Ryd( 3d)     0.00276       0.91093
   217    O    6  dxz    Ryd( 4d)     0.00009       3.32790
   218    O    6  dxz    Ryd( 5d)     0.00000      14.08457
   219    O    6  dyz    Ryd( 3d)     0.00345       1.20402
   220    O    6  dyz    Ryd( 4d)     0.00015       3.47557
   221    O    6  dyz    Ryd( 5d)     0.00000      14.16185
   222    O    6  dx2y2  Ryd( 3d)     0.00074       0.95197
   223    O    6  dx2y2  Ryd( 4d)     0.00007       3.36455
   224    O    6  dx2y2  Ryd( 5d)     0.00000      14.10714
   225    O    6  dz2    Ryd( 3d)     0.00275       0.88980
   226    O    6  dz2    Ryd( 4d)     0.00003       3.34334
   227    O    6  dz2    Ryd( 5d)     0.00000      14.09826
   228    O    6  f(0)   Ryd( 4f)     0.00003       5.04842
   229    O    6  f(C1)  Ryd( 4f)     0.00002       4.89979
   230    O    6  f(S1)  Ryd( 4f)     0.00007       5.27997
   231    O    6  f(C2)  Ryd( 4f)     0.00006       5.16243
   232    O    6  f(S2)  Ryd( 4f)     0.00005       5.17573
   233    O    6  f(C3)  Ryd( 4f)     0.00004       4.99686
   234    O    6  f(S3)  Ryd( 4f)     0.00005       4.97754

   235    N    7  S      Cor( 1S)     0.99964     -14.52095
   236    N    7  S      Val( 2S)     0.63935      -0.88778
   237    N    7  S      Ryd( 4S)     0.00047       1.53377
   238    N    7  S      Ryd( 3S)     0.00002       1.21200
   239    N    7  S      Ryd( 5S)     0.00000      34.89428
   240    N    7  px     Val( 2p)     0.63496      -0.57029
   241    N    7  px     Ryd( 4p)     0.00053       1.18409
   242    N    7  px     Ryd( 3p)     0.00004       0.80651
   243    N    7  px     Ryd( 5p)     0.00004       4.71049
   244    N    7  py     Val( 2p)     0.71532      -0.57461
   245    N    7  py     Ryd( 4p)     0.00098       0.65498
   246    N    7  py     Ryd( 3p)     0.00006       0.51845
   247    N    7  py     Ryd( 5p)     0.00001       4.28939
   248    N    7  pz     Val( 2p)     0.69892      -0.56887
   249    N    7  pz     Ryd( 4p)     0.00131       0.63976
   250    N    7  pz     Ryd( 3p)     0.00004       0.58901
   251    N    7  pz     Ryd( 5p)     0.00001       4.17882
   252    N    7  dxy    Ryd( 3d)     0.00096       1.74769
   253    N    7  dxy    Ryd( 4d)     0.00005       2.77036
   254    N    7  dxy    Ryd( 5d)     0.00000      10.01478
   255    N    7  dxz    Ryd( 3d)     0.00064       1.40820
   256    N    7  dxz    Ryd( 4d)     0.00007       2.65879
   257    N    7  dxz    Ryd( 5d)     0.00001       9.96430
   258    N    7  dyz    Ryd( 3d)     0.00101       1.17120
   259    N    7  dyz    Ryd( 4d)     0.00005       2.80217
   260    N    7  dyz    Ryd( 5d)     0.00001       9.96139
   261    N    7  dx2y2  Ryd( 3d)     0.00070       1.49717
   262    N    7  dx2y2  Ryd( 4d)     0.00006       2.73748
   263    N    7  dx2y2  Ryd( 5d)     0.00001      10.11719
   264    N    7  dz2    Ryd( 3d)     0.00062       1.09400
   265    N    7  dz2    Ryd( 4d)     0.00002       2.60770
   266    N    7  dz2    Ryd( 5d)     0.00000       9.93319
   267    N    7  f(0)   Ryd( 4f)     0.00005       3.96913
   268    N    7  f(C1)  Ryd( 4f)     0.00003       4.22592
   269    N    7  f(S1)  Ryd( 4f)     0.00008       3.99130
   270    N    7  f(C2)  Ryd( 4f)     0.00009       4.19299
   271    N    7  f(S2)  Ryd( 4f)     0.00005       4.32630
   272    N    7  f(C3)  Ryd( 4f)     0.00003       4.41614
   273    N    7  f(S3)  Ryd( 4f)     0.00006       4.26603

   274    H    8  S      Val( 1S)     0.36530      -0.29253
   275    H    8  S      Ryd( 4S)     0.00034       1.60541
   276    H    8  S      Ryd( 2S)     0.00003       0.59245
   277    H    8  S      Ryd( 3S)     0.00002       0.67651
   278    H    8  px     Ryd( 2p)     0.00016       0.71757
   279    H    8  px     Ryd( 3p)     0.00008       2.52354
   280    H    8  px     Ryd( 4p)     0.00001       8.04477
   281    H    8  py     Ryd( 2p)     0.00026       0.87663
   282    H    8  py     Ryd( 3p)     0.00005       2.97968
   283    H    8  py     Ryd( 4p)     0.00001       8.21800
   284    H    8  pz     Ryd( 2p)     0.00026       0.82462
   285    H    8  pz     Ryd( 3p)     0.00010       3.02121
   286    H    8  pz     Ryd( 4p)     0.00000       8.31433
   287    H    8  dxy    Ryd( 3d)     0.00001       3.41087
   288    H    8  dxz    Ryd( 3d)     0.00001       3.51622
   289    H    8  dyz    Ryd( 3d)     0.00001       3.79585
   290    H    8  dx2y2  Ryd( 3d)     0.00001       3.48380
   291    H    8  dz2    Ryd( 3d)     0.00001       3.63027

   292    H    9  S      Val( 1S)     0.35793      -0.28223
   293    H    9  S      Ryd( 4S)     0.00020       1.63193
   294    H    9  S      Ryd( 2S)     0.00002       0.42404
   295    H    9  S      Ryd( 3S)     0.00001       0.81614
   296    H    9  px     Ryd( 2p)     0.00018       0.77822
   297    H    9  px     Ryd( 3p)     0.00004       2.73686
   298    H    9  px     Ryd( 4p)     0.00000       7.74998
   299    H    9  py     Ryd( 2p)     0.00017       0.84900
   300    H    9  py     Ryd( 3p)     0.00008       3.39971
   301    H    9  py     Ryd( 4p)     0.00000       8.35030
   302    H    9  pz     Ryd( 2p)     0.00012       0.63545
   303    H    9  pz     Ryd( 3p)     0.00006       2.77610
   304    H    9  pz     Ryd( 4p)     0.00000       7.67438
   305    H    9  dxy    Ryd( 3d)     0.00001       3.67261
   306    H    9  dxz    Ryd( 3d)     0.00000       3.33517
   307    H    9  dyz    Ryd( 3d)     0.00001       3.74728
   308    H    9  dx2y2  Ryd( 3d)     0.00001       3.69158
   309    H    9  dz2    Ryd( 3d)     0.00001       3.41309

   310    H   10  S      Val( 1S)     0.27838      -0.22245
   311    H   10  S      Ryd( 4S)     0.00021       1.76474
   312    H   10  S      Ryd( 2S)     0.00003       0.32175
   313    H   10  S      Ryd( 3S)     0.00000       1.48570
   314    H   10  px     Ryd( 2p)     0.00033       0.80561
   315    H   10  px     Ryd( 3p)     0.00007       2.61258
   316    H   10  px     Ryd( 4p)     0.00001       7.87138
   317    H   10  py     Ryd( 2p)     0.00054       0.79652
   318    H   10  py     Ryd( 3p)     0.00007       3.46653
   319    H   10  py     Ryd( 4p)     0.00001       8.44428
   320    H   10  pz     Ryd( 2p)     0.00019       0.69779
   321    H   10  pz     Ryd( 3p)     0.00015       2.61229
   322    H   10  pz     Ryd( 4p)     0.00000       7.65792
   323    H   10  dxy    Ryd( 3d)     0.00001       3.63958
   324    H   10  dxz    Ryd( 3d)     0.00001       3.21590
   325    H   10  dyz    Ryd( 3d)     0.00000       3.77609
   326    H   10  dx2y2  Ryd( 3d)     0.00001       3.68652
   327    H   10  dz2    Ryd( 3d)     0.00000       3.40246

   328    H   11  S      Val( 1S)     0.28324      -0.21787
   329    H   11  S      Ryd( 4S)     0.00020       1.69904
   330    H   11  S      Ryd( 2S)     0.00004       0.42777
   331    H   11  S      Ryd( 3S)     0.00000       1.39598
   332    H   11  px     Ryd( 2p)     0.00037       0.72344
   333    H   11  px     Ryd( 3p)     0.00004       2.93900
   334    H   11  px     Ryd( 4p)     0.00001       7.79733
   335    H   11  py     Ryd( 2p)     0.00029       0.66596
   336    H   11  py     Ryd( 3p)     0.00011       3.32661
   337    H   11  py     Ryd( 4p)     0.00001       7.90043
   338    H   11  pz     Ryd( 2p)     0.00037       0.66795
   339    H   11  pz     Ryd( 3p)     0.00012       3.25468
   340    H   11  pz     Ryd( 4p)     0.00001       7.78854
   341    H   11  dxy    Ryd( 3d)     0.00001       3.45321
   342    H   11  dxz    Ryd( 3d)     0.00001       3.43448
   343    H   11  dyz    Ryd( 3d)     0.00000       3.88867
   344    H   11  dx2y2  Ryd( 3d)     0.00001       3.51015
   345    H   11  dz2    Ryd( 3d)     0.00000       3.58701

   346    C   12  S      Cor( 1S)     0.99963     -10.34538
   347    C   12  S      Val( 2S)     0.55428      -0.55862
   348    C   12  S      Ryd( 4S)     0.00086       0.71598
   349    C   12  S      Ryd( 3S)     0.00001       0.39291
   350    C   12  S      Ryd( 5S)     0.00000      22.94232
   351    C   12  px     Val( 2p)     0.46375      -0.36999
   352    C   12  px     Ryd( 3p)     0.00159       0.71340
   353    C   12  px     Ryd( 4p)     0.00003       1.16135
   354    C   12  px     Ryd( 5p)     0.00003       1.78643
   355    C   12  py     Val( 2p)     0.57582      -0.38627
   356    C   12  py     Ryd( 3p)     0.00127       0.63364
   357    C   12  py     Ryd( 4p)     0.00003       1.17548
   358    C   12  py     Ryd( 5p)     0.00001       1.93760
   359    C   12  pz     Val( 2p)     0.59346      -0.38914
   360    C   12  pz     Ryd( 3p)     0.00085       0.61596
   361    C   12  pz     Ryd( 4p)     0.00003       1.14758
   362    C   12  pz     Ryd( 5p)     0.00001       1.93686
   363    C   12  dxy    Ryd( 3d)     0.00073       1.42191
   364    C   12  dxy    Ryd( 4d)     0.00005       2.30118
   365    C   12  dxy    Ryd( 5d)     0.00000       6.35786
   366    C   12  dxz    Ryd( 3d)     0.00040       1.28731
   367    C   12  dxz    Ryd( 4d)     0.00003       2.12394
   368    C   12  dxz    Ryd( 5d)     0.00000       6.02057
   369    C   12  dyz    Ryd( 3d)     0.00065       1.29382
   370    C   12  dyz    Ryd( 4d)     0.00004       2.29981
   371    C   12  dyz    Ryd( 5d)     0.00000       5.92881
   372    C   12  dx2y2  Ryd( 3d)     0.00059       1.38434
   373    C   12  dx2y2  Ryd( 4d)     0.00003       2.21847
   374    C   12  dx2y2  Ryd( 5d)     0.00001       6.23935
   375    C   12  dz2    Ryd( 3d)     0.00101       1.41126
   376    C   12  dz2    Ryd( 4d)     0.00002       2.36590
   377    C   12  dz2    Ryd( 5d)     0.00000       6.49875
   378    C   12  f(0)   Ryd( 4f)     0.00006       3.64598
   379    C   12  f(C1)  Ryd( 4f)     0.00001       3.64586
   380    C   12  f(S1)  Ryd( 4f)     0.00000       3.62556
   381    C   12  f(C2)  Ryd( 4f)     0.00001       3.66482
   382    C   12  f(S2)  Ryd( 4f)     0.00001       3.69783
   383    C   12  f(C3)  Ryd( 4f)     0.00002       3.66302
   384    C   12  f(S3)  Ryd( 4f)     0.00004       3.65847

   385    H   13  S      Val( 1S)     0.37359      -0.22155
   386    H   13  S      Ryd( 4S)     0.00011       1.49647
   387    H   13  S      Ryd( 2S)     0.00004       0.46489
   388    H   13  S      Ryd( 3S)     0.00001       0.78047
   389    H   13  px     Ryd( 2p)     0.00014       0.91331
   390    H   13  px     Ryd( 3p)     0.00004       3.80869
   391    H   13  px     Ryd( 4p)     0.00000       7.88219
   392    H   13  py     Ryd( 2p)     0.00019       0.75205
   393    H   13  py     Ryd( 3p)     0.00004       3.53894
   394    H   13  py     Ryd( 4p)     0.00000       7.27684
   395    H   13  pz     Ryd( 2p)     0.00009       0.63488
   396    H   13  pz     Ryd( 3p)     0.00004       3.36023
   397    H   13  pz     Ryd( 4p)     0.00000       6.91299
   398    H   13  dxy    Ryd( 3d)     0.00001       3.80265
   399    H   13  dxz    Ryd( 3d)     0.00000       3.64532
   400    H   13  dyz    Ryd( 3d)     0.00000       3.39887
   401    H   13  dx2y2  Ryd( 3d)     0.00001       3.88551
   402    H   13  dz2    Ryd( 3d)     0.00001       3.47409

   403    H   14  S      Val( 1S)     0.37173      -0.22428
   404    H   14  S      Ryd( 4S)     0.00015       1.53551
   405    H   14  S      Ryd( 2S)     0.00004       0.37311
   406    H   14  S      Ryd( 3S)     0.00001       0.79079
   407    H   14  px     Ryd( 2p)     0.00008       0.67281
   408    H   14  px     Ryd( 3p)     0.00004       3.04913
   409    H   14  px     Ryd( 4p)     0.00000       7.26423
   410    H   14  py     Ryd( 2p)     0.00004       0.59916
   411    H   14  py     Ryd( 3p)     0.00004       3.06068
   412    H   14  py     Ryd( 4p)     0.00000       7.14632
   413    H   14  pz     Ryd( 2p)     0.00025       1.08228
   414    H   14  pz     Ryd( 3p)     0.00006       3.96569
   415    H   14  pz     Ryd( 4p)     0.00000       8.55837
   416    H   14  dxy    Ryd( 3d)     0.00000       3.14636
   417    H   14  dxz    Ryd( 3d)     0.00000       3.89909
   418    H   14  dyz    Ryd( 3d)     0.00000       3.92824
   419    H   14  dx2y2  Ryd( 3d)     0.00000       3.13848
   420    H   14  dz2    Ryd( 3d)     0.00001       4.06345

   421    H   15  S      Val( 1S)     0.37675      -0.23637
   422    H   15  S      Ryd( 4S)     0.00016       1.51091
   423    H   15  S      Ryd( 2S)     0.00004       0.34505
   424    H   15  S      Ryd( 3S)     0.00001       0.76437
   425    H   15  px     Ryd( 2p)     0.00008       0.62642
   426    H   15  px     Ryd( 3p)     0.00004       3.25419
   427    H   15  px     Ryd( 4p)     0.00000       7.10622
   428    H   15  py     Ryd( 2p)     0.00027       1.04266
   429    H   15  py     Ryd( 3p)     0.00006       3.97047
   430    H   15  py     Ryd( 4p)     0.00000       8.26006
   431    H   15  pz     Ryd( 2p)     0.00014       0.61706
   432    H   15  pz     Ryd( 3p)     0.00004       3.36884
   433    H   15  pz     Ryd( 4p)     0.00000       7.13735
   434    H   15  dxy    Ryd( 3d)     0.00001       3.83152
   435    H   15  dxz    Ryd( 3d)     0.00000       3.20497
   436    H   15  dyz    Ryd( 3d)     0.00000       3.83188
   437    H   15  dx2y2  Ryd( 3d)     0.00001       3.73964
   438    H   15  dz2    Ryd( 3d)     0.00001       3.55149

   439    C   16  S      Cor( 1S)     0.99959     -10.31694
   440    C   16  S      Val( 2S)     0.56609      -0.56894
   441    C   16  S      Ryd( 4S)     0.00026       0.92283
   442    C   16  S      Ryd( 3S)     0.00001       0.46635
   443    C   16  S      Ryd( 5S)     0.00000      22.98952
   444    C   16  px     Val( 2p)     0.53574      -0.39050
   445    C   16  px     Ryd( 4p)     0.00078       0.78064
   446    C   16  px     Ryd( 3p)     0.00002       0.53829
   447    C   16  px     Ryd( 5p)     0.00002       2.19813
   448    C   16  py     Val( 2p)     0.61281      -0.39200
   449    C   16  py     Ryd( 4p)     0.00099       0.72904
   450    C   16  py     Ryd( 3p)     0.00002       0.61204
   451    C   16  py     Ryd( 5p)     0.00000       2.38651
   452    C   16  pz     Val( 2p)     0.60254      -0.39626
   453    C   16  pz     Ryd( 4p)     0.00047       0.66823
   454    C   16  pz     Ryd( 3p)     0.00003       0.56379
   455    C   16  pz     Ryd( 5p)     0.00001       2.41795
   456    C   16  dxy    Ryd( 3d)     0.00044       1.15030
   457    C   16  dxy    Ryd( 4d)     0.00002       1.62447
   458    C   16  dxy    Ryd( 5d)     0.00001       6.62388
   459    C   16  dxz    Ryd( 3d)     0.00086       1.30858
   460    C   16  dxz    Ryd( 4d)     0.00006       1.91680
   461    C   16  dxz    Ryd( 5d)     0.00001       6.97808
   462    C   16  dyz    Ryd( 3d)     0.00099       1.18100
   463    C   16  dyz    Ryd( 4d)     0.00003       2.02263
   464    C   16  dyz    Ryd( 5d)     0.00001       6.87560
   465    C   16  dx2y2  Ryd( 3d)     0.00102       1.34733
   466    C   16  dx2y2  Ryd( 4d)     0.00007       1.88608
   467    C   16  dx2y2  Ryd( 5d)     0.00001       6.90468
   468    C   16  dz2    Ryd( 3d)     0.00049       0.98261
   469    C   16  dz2    Ryd( 4d)     0.00002       1.62973
   470    C   16  dz2    Ryd( 5d)     0.00001       6.64079
   471    C   16  f(0)   Ryd( 4f)     0.00000       3.61822
   472    C   16  f(C1)  Ryd( 4f)     0.00001       3.59276
   473    C   16  f(S1)  Ryd( 4f)     0.00001       3.61944
   474    C   16  f(C2)  Ryd( 4f)     0.00007       3.69666
   475    C   16  f(S2)  Ryd( 4f)     0.00002       3.65539
   476    C   16  f(C3)  Ryd( 4f)     0.00000       3.68751
   477    C   16  f(S3)  Ryd( 4f)     0.00001       3.66555

   478    H   17  S      Val( 1S)     0.35594      -0.21471
   479    H   17  S      Ryd( 4S)     0.00016       1.48959
   480    H   17  S      Ryd( 2S)     0.00003       0.47121
   481    H   17  S      Ryd( 3S)     0.00001       0.76183
   482    H   17  px     Ryd( 2p)     0.00010       1.15731
   483    H   17  px     Ryd( 3p)     0.00004       3.12415
   484    H   17  px     Ryd( 4p)     0.00000       8.08426
   485    H   17  py     Ryd( 2p)     0.00003       0.90311
   486    H   17  py     Ryd( 3p)     0.00004       2.61683
   487    H   17  py     Ryd( 4p)     0.00000       7.24140
   488    H   17  pz     Ryd( 2p)     0.00017       1.18828
   489    H   17  pz     Ryd( 3p)     0.00006       3.10026
   490    H   17  pz     Ryd( 4p)     0.00000       7.81503
   491    H   17  dxy    Ryd( 3d)     0.00000       3.52032
   492    H   17  dxz    Ryd( 3d)     0.00001       3.87215
   493    H   17  dyz    Ryd( 3d)     0.00000       3.55221
   494    H   17  dx2y2  Ryd( 3d)     0.00000       3.54037
   495    H   17  dz2    Ryd( 3d)     0.00000       3.69293

   496    H   18  S      Val( 1S)     0.36107      -0.21763
   497    H   18  S      Ryd( 4S)     0.00017       1.53026
   498    H   18  S      Ryd( 2S)     0.00003       0.45601
   499    H   18  S      Ryd( 3S)     0.00001       0.74707
   500    H   18  px     Ryd( 2p)     0.00008       0.89711
   501    H   18  px     Ryd( 3p)     0.00003       2.66766
   502    H   18  px     Ryd( 4p)     0.00000       7.49771
   503    H   18  py     Ryd( 2p)     0.00018       1.09713
   504    H   18  py     Ryd( 3p)     0.00006       3.06359
   505    H   18  py     Ryd( 4p)     0.00000       7.85077
   506    H   18  pz     Ryd( 2p)     0.00011       1.05285
   507    H   18  pz     Ryd( 3p)     0.00005       3.10605
   508    H   18  pz     Ryd( 4p)     0.00000       7.95037
   509    H   18  dxy    Ryd( 3d)     0.00000       3.48984
   510    H   18  dxz    Ryd( 3d)     0.00001       3.59680
   511    H   18  dyz    Ryd( 3d)     0.00000       3.79356
   512    H   18  dx2y2  Ryd( 3d)     0.00000       3.55148
   513    H   18  dz2    Ryd( 3d)     0.00000       3.74776

   514    H   19  S      Val( 1S)     0.37169      -0.23269
   515    H   19  S      Ryd( 4S)     0.00014       1.54351
   516    H   19  S      Ryd( 2S)     0.00003       0.40968
   517    H   19  S      Ryd( 3S)     0.00001       0.78461
   518    H   19  px     Ryd( 2p)     0.00015       0.64598
   519    H   19  px     Ryd( 3p)     0.00005       2.80844
   520    H   19  px     Ryd( 4p)     0.00000       7.50142
   521    H   19  py     Ryd( 2p)     0.00021       0.95468
   522    H   19  py     Ryd( 3p)     0.00006       3.70772
   523    H   19  py     Ryd( 4p)     0.00000       8.42300
   524    H   19  pz     Ryd( 2p)     0.00005       0.62842
   525    H   19  pz     Ryd( 3p)     0.00006       3.01619
   526    H   19  pz     Ryd( 4p)     0.00000       7.62472
   527    H   19  dxy    Ryd( 3d)     0.00000       3.73832
   528    H   19  dxz    Ryd( 3d)     0.00000       3.30610
   529    H   19  dyz    Ryd( 3d)     0.00001       3.87291
   530    H   19  dx2y2  Ryd( 3d)     0.00000       3.74441
   531    H   19  dz2    Ryd( 3d)     0.00000       3.48816

   532   Cu   20  S      Cor( 1S)     1.00000    -322.70443
   533   Cu   20  S      Cor( 2S)     1.00000     -38.48717
   534   Cu   20  S      Cor( 3S)     0.99995      -5.92816
   535   Cu   20  S      Val( 4S)     0.04209      -0.39462
   536   Cu   20  S      Ryd( 5S)     0.00037       0.17358
   537   Cu   20  S      Ryd( 6S)     0.00006       0.43954
   538   Cu   20  S      Ryd( 7S)     0.00001       6.52530
   539   Cu   20  S      Ryd( 8S)     0.00000      64.56377
   540   Cu   20  S      Ryd(10S)     0.00000     786.90829
   541   Cu   20  S      Ryd( 9S)     0.00000     339.16605
   542   Cu   20  px     Cor( 2p)     1.00000     -34.29467
   543   Cu   20  px     Cor( 3p)     0.99994      -3.21377
   544   Cu   20  px     Val( 4p)     0.00353      -0.12421
   545   Cu   20  px     Ryd( 5p)     0.00040       0.44879
   546   Cu   20  px     Ryd( 6p)     0.00001       2.35920
   547   Cu   20  px     Ryd( 7p)     0.00000      13.45371
   548   Cu   20  px     Ryd( 8p)     0.00000      38.40761
   549   Cu   20  py     Cor( 2p)     1.00000     -34.29486
   550   Cu   20  py     Cor( 3p)     0.99996      -3.21370
   551   Cu   20  py     Val( 4p)     0.00604       0.03286
   552   Cu   20  py     Ryd( 5p)     0.00063       0.93157
   553   Cu   20  py     Ryd( 6p)     0.00001       2.49743
   554   Cu   20  py     Ryd( 7p)     0.00000      13.46890
   555   Cu   20  py     Ryd( 8p)     0.00000      38.40736
   556   Cu   20  pz     Cor( 2p)     1.00000     -34.29358
   557   Cu   20  pz     Cor( 3p)     0.99998      -3.21354
   558   Cu   20  pz     Val( 4p)     0.00139      -0.16338
   559   Cu   20  pz     Ryd( 5p)     0.00025       0.28932
   560   Cu   20  pz     Ryd( 6p)     0.00002       2.01211
   561   Cu   20  pz     Ryd( 7p)     0.00000      13.40672
   562   Cu   20  pz     Ryd( 8p)     0.00000      38.41050
   563   Cu   20  dxy    Val( 3d)     0.89492      -0.62693
   564   Cu   20  dxy    Ryd( 4d)     0.00007       0.73446
   565   Cu   20  dxy    Ryd( 5d)     0.00002       1.59500
   566   Cu   20  dxy    Ryd( 6d)     0.00000       7.13113
   567   Cu   20  dxz    Val( 3d)     0.99862      -0.64734
   568   Cu   20  dxz    Ryd( 4d)     0.00009       0.42433
   569   Cu   20  dxz    Ryd( 5d)     0.00000       1.48449
   570   Cu   20  dxz    Ryd( 6d)     0.00000       7.05615
   571   Cu   20  dyz    Val( 3d)     0.96945      -0.64152
   572   Cu   20  dyz    Ryd( 4d)     0.00006       0.53655
   573   Cu   20  dyz    Ryd( 5d)     0.00001       1.53995
   574   Cu   20  dyz    Ryd( 6d)     0.00000       7.09196
   575   Cu   20  dx2y2  Val( 3d)     0.98451      -0.64800
   576   Cu   20  dx2y2  Ryd( 4d)     0.00016       0.59249
   577   Cu   20  dx2y2  Ryd( 5d)     0.00001       1.55698
   578   Cu   20  dx2y2  Ryd( 6d)     0.00000       7.09381
   579   Cu   20  dz2    Val( 3d)     0.99879      -0.64680
   580   Cu   20  dz2    Ryd( 4d)     0.00004       0.47292
   581   Cu   20  dz2    Ryd( 5d)     0.00001       1.50723
   582   Cu   20  dz2    Ryd( 6d)     0.00000       7.06956
   583   Cu   20  f(0)   Ryd( 4f)     0.00001       1.54757
   584   Cu   20  f(0)   Ryd( 5f)     0.00000       4.16016
   585   Cu   20  f(0)   Ryd( 6f)     0.00000      13.36108
   586   Cu   20  f(C1)  Ryd( 4f)     0.00001       1.49213
   587   Cu   20  f(C1)  Ryd( 5f)     0.00000       4.15712
   588   Cu   20  f(C1)  Ryd( 6f)     0.00000      13.36014
   589   Cu   20  f(S1)  Ryd( 4f)     0.00001       1.59865
   590   Cu   20  f(S1)  Ryd( 5f)     0.00000       4.16486
   591   Cu   20  f(S1)  Ryd( 6f)     0.00000      13.36306
   592   Cu   20  f(C2)  Ryd( 4f)     0.00001       1.55109
   593   Cu   20  f(C2)  Ryd( 5f)     0.00000       4.16021
   594   Cu   20  f(C2)  Ryd( 6f)     0.00000      13.35976
   595   Cu   20  f(S2)  Ryd( 4f)     0.00001       1.67946
   596   Cu   20  f(S2)  Ryd( 5f)     0.00000       4.16685
   597   Cu   20  f(S2)  Ryd( 6f)     0.00000      13.36381
   598   Cu   20  f(C3)  Ryd( 4f)     0.00003       1.70882
   599   Cu   20  f(C3)  Ryd( 5f)     0.00000       4.17005
   600   Cu   20  f(C3)  Ryd( 6f)     0.00000      13.36299
   601   Cu   20  f(S3)  Ryd( 4f)     0.00002       1.72564
   602   Cu   20  f(S3)  Ryd( 5f)     0.00000       4.17176
   603   Cu   20  f(S3)  Ryd( 6f)     0.00000      13.36448
   604   Cu   20  g(0)   Ryd( 5g)     0.00000       5.75660
   605   Cu   20  g(C1)  Ryd( 5g)     0.00000       5.75616
   606   Cu   20  g(S1)  Ryd( 5g)     0.00000       5.75948
   607   Cu   20  g(C2)  Ryd( 5g)     0.00000       5.75396
   608   Cu   20  g(S2)  Ryd( 5g)     0.00000       5.75936
   609   Cu   20  g(C3)  Ryd( 5g)     0.00000       5.76299
   610   Cu   20  g(S3)  Ryd( 5g)     0.00000       5.75778
   611   Cu   20  g(C4)  Ryd( 5g)     0.00000       5.76130
   612   Cu   20  g(S4)  Ryd( 5g)     0.00000       5.75981

 WARNING:  Population inversion found on atom  C    1
           Population inversion found on atom  N    3
           Population inversion found on atom  C    4
           Population inversion found on atom  C    5
           Population inversion found on atom  N    7
           Population inversion found on atom  H    8
           Population inversion found on atom  H    9
           Population inversion found on atom  H   10
           Population inversion found on atom  H   11
           Population inversion found on atom  C   12
           Population inversion found on atom  H   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  C   16
           Population inversion found on atom  H   17
           Population inversion found on atom  H   18
           Population inversion found on atom  H   19


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      C    1    0.32855      0.99968     1.65484    0.01692     2.67145
      O    2   -0.07956      0.99988     3.06522    0.01446     4.07956
      N    3   -0.14627      0.99964     2.63890    0.00773     3.64627
      C    4   -0.12807      0.99955     2.11697    0.01155     3.12807
      C    5    0.31751      0.99962     1.66510    0.01777     2.68249
      O    6   -0.16976      0.99989     3.15371    0.01616     4.16976
      N    7   -0.19628      0.99964     2.68855    0.00810     3.69628
      H    8    0.13334      0.00000     0.36530    0.00136     0.36666
      H    9    0.14115      0.00000     0.35793    0.00092     0.35885
      H   10    0.21999      0.00000     0.27838    0.00164     0.28001
      H   11    0.21517      0.00000     0.28324    0.00158     0.28483
      C   12   -0.19540      0.99963     2.18731    0.00845     3.19540
      H   13    0.12567      0.00000     0.37359    0.00073     0.37433
      H   14    0.12752      0.00000     0.37173    0.00075     0.37248
      H   15    0.12239      0.00000     0.37675    0.00086     0.37761
      C   16   -0.32353      0.99959     2.31719    0.00676     3.32353
      H   17    0.14338      0.00000     0.35594    0.00067     0.35662
      H   18    0.13817      0.00000     0.36107    0.00076     0.36183
      H   19    0.12753      0.00000     0.37169    0.00078     0.37247
     Cu   20    0.59849      8.99983     4.89934    0.00234    13.90151
 =======================================================================
   * Total *    1.50000     17.99696    29.88275    0.12029    48.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99696 ( 99.9831% of  18)
   Valence                   29.88275 ( 99.6092% of  30)
   Natural Minimal Basis     47.87971 ( 99.7494% of  48)
   Natural Rydberg Basis      0.12029 (  0.2506% of  48)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      C    1      [core]2S( 0.42)2p( 1.24)3p( 0.01)
      O    2      [core]2S( 0.86)2p( 2.21)3d( 0.01)
      N    3      [core]2S( 0.64)2p( 2.00)
      C    4      [core]2S( 0.52)2p( 1.59)3p( 0.01)
      C    5      [core]2S( 0.40)2p( 1.26)4p( 0.01)
      O    6      [core]2S( 0.86)2p( 2.29)3d( 0.01)
      N    7      [core]2S( 0.64)2p( 2.05)
      H    8            1S( 0.37)
      H    9            1S( 0.36)
      H   10            1S( 0.28)
      H   11            1S( 0.28)
      C   12      [core]2S( 0.55)2p( 1.63)
      H   13            1S( 0.37)
      H   14            1S( 0.37)
      H   15            1S( 0.38)
      C   16      [core]2S( 0.57)2p( 1.75)
      H   17            1S( 0.36)
      H   18            1S( 0.36)
      H   19            1S( 0.37)
     Cu   20      [core]4S( 0.04)3d( 4.85)4p( 0.01)


 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    0.90    46.62404   1.37596     18  23   0   7     4      0    0.06
   2(2)    0.90    46.42236   1.57764     18  22   0   8     4      1    0.06
   3(3)    0.90    46.30110   1.69890     18  23   0   7     5      0    0.06
   4(4)    0.90    46.57878   1.42122     18  24   0   6     3      0    0.06
   5(5)    0.90    46.30110   1.69890     18  23   0   7     5      0    0.06
   6(6)    0.90    46.57878   1.42122     18  24   0   6     3      0    0.06
   7(7)    0.90    46.30110   1.69890     18  23   0   7     5      0    0.06
   8(8)    0.90    46.57878   1.42122     18  24   0   6     3      0    0.06
   9(9)    0.90    46.30110   1.69890     18  23   0   7     5      0    0.06
  10(1)    0.80    46.53498   1.46502     18  21   0   9     2      1    0.06
  11(2)    0.80    46.93420   1.06580     18  21   0   9     0      0    0.06
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     17.99693 ( 99.983% of  18)
   Valence Lewis            28.93727 ( 96.458% of  30)
  ==================       ============================
   Total Lewis              46.93420 ( 97.780% of  48)
  -----------------------------------------------------
   Valence non-Lewis         1.00173 (  2.087% of  48)
   Rydberg non-Lewis         0.06407 (  0.133% of  48)
  ==================       ============================
   Total non-Lewis           1.06580 (  2.220% of  48)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (0.99688) BD ( 1) C   1 - O   2  
                ( 35.16%)   0.5930* C   1 s( 31.23%)p 2.20( 68.63%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5579 -0.0325 -0.0017 -0.0028
                                           -0.1070 -0.0104 -0.0003 -0.0011  0.7567
                                           -0.0403  0.0060 -0.0042 -0.3165  0.0172
                                           -0.0031  0.0033  0.0118  0.0010 -0.0006
                                           -0.0015  0.0030 -0.0007  0.0156 -0.0145
                                           -0.0017  0.0197 -0.0117 -0.0040  0.0018
                                           -0.0096 -0.0008  0.0061  0.0000 -0.0022
                                            0.0068 -0.0004 -0.0008 -0.0062
                ( 64.84%)   0.8052* O   2 s( 37.54%)p 1.65( 62.02%)d 0.01(  0.43%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6127 -0.0005 -0.0062 -0.0003
                                            0.0093  0.0003 -0.0020  0.0014 -0.7162
                                            0.0162 -0.0020  0.0005  0.3268 -0.0072
                                            0.0039 -0.0011  0.0037 -0.0053  0.0004
                                            0.0004  0.0028 -0.0001 -0.0414 -0.0086
                                            0.0001 -0.0459 -0.0103 -0.0005 -0.0140
                                           -0.0055  0.0005 -0.0054 -0.0005  0.0013
                                           -0.0087 -0.0009 -0.0021  0.0086
     2. (0.99316) BD ( 1) C   1 - N   3  
                ( 37.02%)   0.6084* C   1 s( 29.67%)p 2.37( 70.21%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5444 -0.0150 -0.0033  0.0033
                                           -0.5742  0.0147  0.0086  0.0071 -0.5707
                                            0.0220  0.0062  0.0019 -0.2141 -0.0073
                                            0.0022 -0.0028 -0.0294  0.0003  0.0023
                                           -0.0047  0.0051 -0.0017 -0.0034  0.0066
                                            0.0003  0.0003  0.0008  0.0008  0.0131
                                           -0.0004 -0.0012  0.0007  0.0025  0.0045
                                           -0.0008 -0.0011  0.0044 -0.0023
                ( 62.98%)   0.7936* N   3 s( 35.75%)p 1.79( 64.07%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5979  0.0021  0.0009  0.0003
                                            0.6470 -0.0080 -0.0035 -0.0008  0.4574
                                            0.0041 -0.0043  0.0008 -0.1126 -0.0078
                                           -0.0024 -0.0012  0.0329  0.0018  0.0001
                                            0.0000  0.0020 -0.0014 -0.0068  0.0006
                                            0.0009 -0.0006  0.0028 -0.0004 -0.0216
                                           -0.0021  0.0010 -0.0008 -0.0062 -0.0038
                                            0.0032 -0.0023 -0.0043  0.0059
     3. (0.85884) BD ( 2) C   1 - N   3  
                ( 28.45%)   0.5334* C   1 s(  1.48%)p66.40( 98.32%)d 0.12(  0.18%)
                                                  f 0.01(  0.02%)
                                           -0.0012  0.1208  0.0149 -0.0007 -0.0010
                                           -0.4252 -0.0232 -0.0017 -0.0022  0.2151
                                            0.0112  0.0002  0.0076  0.8690  0.0079
                                           -0.0024  0.0150  0.0150  0.0000  0.0011
                                            0.0148 -0.0182  0.0044  0.0065 -0.0177
                                            0.0023 -0.0175  0.0131 -0.0023  0.0108
                                           -0.0033  0.0024 -0.0058  0.0058 -0.0065
                                           -0.0024  0.0088  0.0009 -0.0023
                ( 71.55%)   0.8459* N   3 s(  1.26%)p78.16( 98.66%)d 0.04(  0.06%)
                                                  f 0.02(  0.02%)
                                            0.0006  0.1123  0.0037 -0.0008  0.0001
                                           -0.2635 -0.0057 -0.0017 -0.0016  0.4353
                                            0.0045  0.0003  0.0019  0.8530 -0.0038
                                            0.0066  0.0003  0.0032  0.0013  0.0003
                                            0.0112 -0.0003  0.0002  0.0125 -0.0017
                                            0.0006 -0.0132  0.0024 -0.0002 -0.0093
                                            0.0018 -0.0004 -0.0057  0.0069 -0.0090
                                            0.0006  0.0084 -0.0022 -0.0026
     4. (0.97010) BD ( 1) C   1 - C  16  
                ( 53.58%)   0.7320* C   1 s( 37.72%)p 1.65( 62.26%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.6135  0.0282  0.0028 -0.0003
                                            0.6897  0.0237  0.0012 -0.0027 -0.2255
                                           -0.0171 -0.0042  0.0006  0.3082  0.0140
                                            0.0025 -0.0021  0.0011 -0.0052 -0.0013
                                            0.0036  0.0090  0.0020 -0.0025 -0.0042
                                           -0.0009 -0.0020  0.0074  0.0011 -0.0057
                                           -0.0019 -0.0008 -0.0006  0.0001  0.0004
                                           -0.0002 -0.0014 -0.0001 -0.0010
                ( 46.42%)   0.6813* C  16 s( 26.06%)p 2.83( 73.72%)d 0.01(  0.21%)
                                                  f 0.00(  0.00%)
                                            0.0006  0.5103  0.0161  0.0014  0.0006
                                           -0.7369  0.0155 -0.0011 -0.0003  0.2476
                                           -0.0058  0.0006 -0.0002 -0.3640  0.0098
                                           -0.0006 -0.0001 -0.0202 -0.0001 -0.0005
                                            0.0274  0.0026  0.0001 -0.0106 -0.0007
                                            0.0000  0.0269 -0.0010  0.0006 -0.0087
                                           -0.0021  0.0002 -0.0006  0.0009  0.0009
                                           -0.0031  0.0018  0.0002  0.0021
     5. (0.84981) BD ( 1) O   2 - O   6  
                ( 39.72%)   0.6303* O   2 s(  0.05%)p99.99( 99.56%)d 7.18(  0.38%)
                                                  f 0.21(  0.01%)
                                            0.0001  0.0166  0.0156 -0.0031  0.0003
                                            0.9000  0.0605 -0.0019  0.0004 -0.1549
                                           -0.0117  0.0006 -0.0009 -0.3972 -0.0067
                                           -0.0009 -0.0002 -0.0271 -0.0020  0.0006
                                            0.0413 -0.0113  0.0005  0.0175  0.0005
                                           -0.0002 -0.0290  0.0071 -0.0005  0.0003
                                           -0.0052  0.0003  0.0009 -0.0007  0.0055
                                            0.0019 -0.0038 -0.0079 -0.0007
                ( 60.28%)   0.7764* O   6 s(  0.05%)p99.99( 99.49%)d 9.48(  0.46%)
                                                  f 0.22(  0.01%)
                                            0.0002  0.0169  0.0138 -0.0020  0.0000
                                           -0.6247 -0.0319  0.0021 -0.0006 -0.4146
                                           -0.0257  0.0013 -0.0004  0.6557  0.0318
                                            0.0042  0.0002 -0.0021  0.0069 -0.0008
                                            0.0445 -0.0103  0.0003  0.0135 -0.0073
                                            0.0004 -0.0091  0.0007 -0.0001 -0.0458
                                            0.0010  0.0004  0.0047  0.0004  0.0065
                                           -0.0007 -0.0026  0.0058  0.0007
     6. (0.99318) BD ( 1) N   3 - C   4  
                ( 61.40%)   0.7836* N   3 s( 33.70%)p 1.96( 66.17%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5805  0.0073 -0.0017  0.0001
                                           -0.7074  0.0031  0.0067  0.0003  0.1503
                                            0.0211 -0.0006  0.0002 -0.3717  0.0001
                                            0.0013 -0.0004 -0.0113  0.0005 -0.0007
                                            0.0240  0.0019 -0.0007 -0.0127  0.0010
                                            0.0005  0.0138  0.0039 -0.0003 -0.0105
                                            0.0013  0.0007  0.0063  0.0012  0.0009
                                           -0.0067  0.0037 -0.0038  0.0015
                ( 38.60%)   0.6213* C   4 s( 23.83%)p 3.19( 76.06%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.4867  0.0387  0.0001 -0.0005
                                            0.7220 -0.0327 -0.0053 -0.0058 -0.1492
                                            0.0330  0.0001  0.0008  0.4633 -0.0140
                                            0.0005 -0.0034  0.0015 -0.0075 -0.0002
                                            0.0171  0.0184 -0.0017  0.0015 -0.0058
                                           -0.0005  0.0154  0.0073  0.0012  0.0004
                                           -0.0001 -0.0013 -0.0002  0.0000  0.0020
                                            0.0039 -0.0040 -0.0007  0.0018
     7. (0.99151) BD ( 1) N   3 - H  10  
                ( 72.36%)   0.8506* N   3 s( 29.10%)p 2.43( 70.79%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5394 -0.0053  0.0012 -0.0004
                                            0.0991  0.0033 -0.0011  0.0002 -0.7599
                                            0.0009 -0.0003  0.0012  0.3473  0.0000
                                           -0.0005 -0.0005 -0.0057 -0.0006 -0.0009
                                            0.0067 -0.0009 -0.0007 -0.0222 -0.0037
                                            0.0000 -0.0158 -0.0062 -0.0003 -0.0087
                                           -0.0012  0.0008 -0.0065  0.0013  0.0022
                                           -0.0055 -0.0026  0.0013  0.0036
                ( 27.64%)   0.5258* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                            0.9991  0.0023 -0.0004  0.0002  0.0011
                                           -0.0048  0.0005 -0.0376  0.0046  0.0048
                                            0.0177 -0.0022 -0.0017  0.0008  0.0003
                                            0.0024  0.0035  0.0004
     8. (0.95666) BD ( 1) C   4 - C   5  
                ( 50.01%)   0.7072* C   4 s( 26.87%)p 2.72( 72.99%)d 0.01(  0.14%)
                                                  f 0.00(  0.00%)
                                            0.0003  0.5183  0.0051  0.0001  0.0003
                                           -0.6097  0.0070  0.0007 -0.0007  0.3157
                                           -0.0007  0.0014 -0.0001  0.5084  0.0018
                                            0.0018  0.0026 -0.0177  0.0015 -0.0008
                                           -0.0287 -0.0014  0.0005  0.0125  0.0033
                                           -0.0008  0.0087  0.0001 -0.0004  0.0014
                                            0.0027 -0.0010  0.0004  0.0003  0.0006
                                            0.0034 -0.0016  0.0031 -0.0013
                ( 49.99%)   0.7071* C   5 s( 34.08%)p 1.93( 65.89%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                            0.0006  0.5830  0.0307  0.0025  0.0010
                                            0.6205  0.0256 -0.0044 -0.0017 -0.3008
                                           -0.0127  0.0009 -0.0009 -0.4270 -0.0133
                                            0.0055 -0.0001  0.0031 -0.0090 -0.0005
                                            0.0035 -0.0110 -0.0009  0.0042  0.0058
                                            0.0009  0.0001  0.0046  0.0002  0.0003
                                           -0.0054  0.0012  0.0012 -0.0004 -0.0007
                                            0.0000  0.0017 -0.0007 -0.0009
     9. (0.97194) BD ( 1) C   4 - H   8  
                ( 62.89%)   0.7930* C   4 s( 23.81%)p 3.20( 76.08%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                           -0.0002  0.4876 -0.0180 -0.0001 -0.0003
                                            0.1920  0.0058 -0.0003 -0.0004  0.5772
                                            0.0270  0.0005  0.0023 -0.6244  0.0105
                                           -0.0040 -0.0007  0.0030  0.0057 -0.0012
                                           -0.0044 -0.0022 -0.0002 -0.0253 -0.0056
                                            0.0004 -0.0149 -0.0029  0.0009 -0.0062
                                            0.0049  0.0013  0.0005  0.0001  0.0005
                                            0.0050 -0.0045  0.0003  0.0002
                ( 37.11%)   0.6092* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9997  0.0013  0.0000  0.0005  0.0008
                                            0.0005 -0.0025  0.0213 -0.0031 -0.0030
                                           -0.0054  0.0135  0.0008 -0.0002  0.0009
                                            0.0017 -0.0002  0.0001
    10. (0.97454) BD ( 1) C   4 - H   9  
                ( 63.59%)   0.7974* C   4 s( 25.56%)p 2.91( 74.34%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5055  0.0094 -0.0003 -0.0002
                                            0.2576  0.0180 -0.0009 -0.0022  0.7366
                                            0.0161  0.0006  0.0016  0.3659 -0.0068
                                           -0.0007 -0.0016 -0.0164 -0.0013 -0.0004
                                           -0.0081  0.0001 -0.0001 -0.0145 -0.0022
                                           -0.0017  0.0099  0.0065  0.0007  0.0116
                                            0.0015 -0.0015 -0.0005  0.0001 -0.0033
                                           -0.0053  0.0042 -0.0026 -0.0022
                ( 36.41%)   0.6034* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0012 -0.0004 -0.0001  0.0081
                                           -0.0009 -0.0016  0.0164 -0.0080 -0.0020
                                            0.0029 -0.0100  0.0007  0.0011 -0.0010
                                            0.0015 -0.0014 -0.0016
    11. (0.99578) BD ( 1) C   5 - O   6  
                ( 35.75%)   0.5979* C   5 s( 31.70%)p 2.15( 68.17%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5622 -0.0302 -0.0010 -0.0024
                                            0.1402 -0.0080 -0.0009  0.0005  0.5998
                                           -0.0288 -0.0038  0.0022  0.5477 -0.0355
                                           -0.0082  0.0008 -0.0035  0.0037  0.0014
                                           -0.0053  0.0018  0.0019 -0.0193  0.0210
                                            0.0016  0.0130 -0.0066 -0.0023 -0.0079
                                            0.0042 -0.0002 -0.0033  0.0017  0.0067
                                           -0.0062  0.0051 -0.0050 -0.0013
                ( 64.25%)   0.8016* O   6 s( 35.53%)p 1.80( 64.01%)d 0.01(  0.45%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.5960 -0.0013 -0.0059 -0.0001
                                           -0.1473  0.0043  0.0002 -0.0006 -0.5842
                                            0.0142  0.0002 -0.0002 -0.5260  0.0129
                                           -0.0061  0.0025  0.0113  0.0055 -0.0003
                                            0.0137  0.0036  0.0004  0.0557  0.0119
                                            0.0001 -0.0229 -0.0082 -0.0001  0.0159
                                           -0.0002  0.0003  0.0028 -0.0020 -0.0062
                                            0.0082 -0.0049  0.0035  0.0038
    12. (0.99300) BD ( 1) C   5 - N   7  
                ( 37.85%)   0.6153* C   5 s( 30.38%)p 2.29( 69.52%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5511 -0.0111 -0.0026  0.0005
                                           -0.7631  0.0259  0.0023  0.0099 -0.0339
                                            0.0167  0.0066  0.0032 -0.3326 -0.0022
                                           -0.0038 -0.0026 -0.0099 -0.0043  0.0030
                                           -0.0162  0.0040  0.0005 -0.0010  0.0033
                                           -0.0014 -0.0150  0.0089  0.0009  0.0119
                                            0.0028 -0.0012  0.0018  0.0022 -0.0023
                                           -0.0034 -0.0037 -0.0015 -0.0035
                ( 62.15%)   0.7883* N   7 s( 32.53%)p 2.07( 67.27%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5703  0.0025 -0.0014  0.0001
                                            0.6817 -0.0064 -0.0059 -0.0009  0.4493
                                            0.0011  0.0011  0.0017 -0.0778 -0.0007
                                           -0.0021  0.0011  0.0311  0.0000  0.0001
                                            0.0037  0.0007  0.0003  0.0071  0.0022
                                           -0.0021  0.0217  0.0044 -0.0011 -0.0181
                                           -0.0028  0.0007 -0.0019 -0.0057 -0.0044
                                           -0.0009  0.0050  0.0024  0.0061
    13. (0.93665) BD ( 2) C   5 - N   7  
                ( 31.48%)   0.5611* C   5 s(  3.81%)p25.21( 96.02%)d 0.04(  0.15%)
                                                  f 0.00(  0.02%)
                                            0.0010 -0.1951  0.0056  0.0009 -0.0017
                                            0.1041 -0.0051  0.0016 -0.0038  0.7382
                                            0.0145  0.0142  0.0051 -0.6352 -0.0144
                                           -0.0124 -0.0037  0.0181 -0.0113  0.0026
                                           -0.0209  0.0169 -0.0033 -0.0011  0.0066
                                           -0.0004  0.0017  0.0085 -0.0014  0.0040
                                            0.0142  0.0001 -0.0022 -0.0021 -0.0089
                                           -0.0060 -0.0012 -0.0041  0.0033
                ( 68.52%)   0.8278* N   7 s(  4.16%)p23.00( 95.70%)d 0.03(  0.12%)
                                                  f 0.00(  0.02%)
                                           -0.0003 -0.2039 -0.0051 -0.0015 -0.0002
                                           -0.2827  0.0018  0.0011  0.0001  0.5583
                                           -0.0030  0.0068 -0.0003 -0.7518 -0.0040
                                           -0.0052 -0.0012  0.0072 -0.0005  0.0002
                                           -0.0268  0.0036 -0.0009 -0.0112  0.0007
                                            0.0008 -0.0145 -0.0011  0.0000  0.0074
                                           -0.0002 -0.0004  0.0012 -0.0007 -0.0080
                                           -0.0093 -0.0046 -0.0047  0.0021
    14. (0.99074) BD ( 1) N   7 - H  11  
                ( 71.86%)   0.8477* N   7 s( 27.90%)p 2.58( 71.97%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5281  0.0086 -0.0006  0.0005
                                            0.0962 -0.0153  0.0018 -0.0001  0.6219
                                            0.0000 -0.0012 -0.0012  0.5687  0.0038
                                           -0.0020 -0.0017  0.0030 -0.0033  0.0004
                                            0.0040 -0.0037  0.0005 -0.0299 -0.0041
                                            0.0004  0.0104  0.0037  0.0010 -0.0110
                                           -0.0002 -0.0006 -0.0060  0.0008  0.0057
                                           -0.0045  0.0027 -0.0025  0.0012
                ( 28.14%)   0.5304* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                           -0.9992 -0.0024  0.0005  0.0000  0.0009
                                            0.0000 -0.0022  0.0261 -0.0042 -0.0038
                                            0.0282 -0.0052 -0.0033  0.0014  0.0016
                                            0.0026 -0.0030  0.0014
    15. (0.99361) BD ( 1) N   7 - C  12  
                ( 65.42%)   0.8088* N   7 s( 35.24%)p 1.83( 64.67%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5936  0.0080  0.0002  0.0003
                                           -0.6665  0.0137  0.0037 -0.0019  0.3135
                                            0.0148 -0.0041  0.0007  0.3219  0.0129
                                           -0.0017  0.0012 -0.0134 -0.0033  0.0003
                                           -0.0072 -0.0039  0.0003  0.0177 -0.0018
                                           -0.0010  0.0068  0.0017 -0.0006 -0.0124
                                            0.0008  0.0005 -0.0046  0.0021  0.0003
                                            0.0019 -0.0048 -0.0026  0.0045
                ( 34.58%)   0.5880* C  12 s( 22.29%)p 3.48( 77.52%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.4702  0.0416  0.0011 -0.0003
                                            0.7340 -0.0353  0.0029 -0.0060 -0.3764
                                            0.0346  0.0011  0.0012 -0.3029  0.0220
                                           -0.0009  0.0020 -0.0234 -0.0091  0.0005
                                           -0.0202 -0.0071  0.0012  0.0108  0.0040
                                           -0.0008  0.0210  0.0047 -0.0014 -0.0152
                                           -0.0036  0.0009  0.0032  0.0003  0.0007
                                            0.0004  0.0002  0.0004 -0.0032
    16. (0.99325) BD ( 1) C  12 - H  13  
                ( 62.44%)   0.7902* C  12 s( 25.54%)p 2.91( 74.31%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5054 -0.0048  0.0008  0.0002
                                           -0.6698 -0.0019 -0.0003  0.0008 -0.4870
                                           -0.0154  0.0012 -0.0009 -0.2384 -0.0108
                                            0.0009 -0.0005  0.0283 -0.0013  0.0007
                                            0.0149 -0.0003  0.0000  0.0158 -0.0025
                                           -0.0008  0.0014 -0.0019  0.0021 -0.0119
                                            0.0019 -0.0006  0.0048  0.0007  0.0010
                                           -0.0003 -0.0024  0.0032 -0.0049
                ( 37.56%)   0.6129* H  13 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                            0.9996  0.0000  0.0002  0.0002 -0.0125
                                            0.0088 -0.0004 -0.0191  0.0014  0.0013
                                           -0.0122 -0.0006  0.0009 -0.0033 -0.0017
                                           -0.0015 -0.0001  0.0014
    17. (0.98716) BD ( 1) C  12 - H  14  
                ( 62.51%)   0.7906* C  12 s( 25.87%)p 2.86( 73.99%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5086 -0.0091 -0.0009  0.0000
                                            0.0501  0.0176 -0.0026  0.0012  0.0386
                                           -0.0044 -0.0002 -0.0009  0.8576  0.0079
                                            0.0007  0.0016 -0.0004  0.0019 -0.0002
                                            0.0110  0.0004 -0.0015  0.0005 -0.0013
                                            0.0005  0.0019 -0.0010 -0.0005  0.0342
                                           -0.0018  0.0004  0.0070  0.0021  0.0000
                                            0.0004  0.0008  0.0006 -0.0021
                ( 37.49%)   0.6123* H  14 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9997  0.0008 -0.0001  0.0000  0.0086
                                            0.0036 -0.0015 -0.0004 -0.0011  0.0004
                                            0.0220 -0.0087 -0.0011  0.0001 -0.0008
                                            0.0003  0.0000 -0.0038
    18. (0.98043) BD ( 1) C  12 - H  15  
                ( 61.79%)   0.7861* C  12 s( 26.45%)p 2.78( 73.40%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5142 -0.0086 -0.0005  0.0000
                                           -0.0634  0.0183 -0.0026 -0.0001  0.7850
                                            0.0057 -0.0004  0.0014 -0.3365 -0.0097
                                            0.0009 -0.0022  0.0017  0.0011 -0.0014
                                           -0.0021  0.0018  0.0006 -0.0258  0.0016
                                            0.0004 -0.0254  0.0015 -0.0007 -0.0079
                                            0.0020 -0.0006  0.0043  0.0001  0.0003
                                            0.0036  0.0004  0.0001 -0.0048
                ( 38.21%)   0.6181* H  15 s( 99.91%)p 0.00(  0.08%)d 0.00(  0.00%)
                                            0.9996  0.0002  0.0002 -0.0001  0.0083
                                            0.0046 -0.0014  0.0225 -0.0093 -0.0005
                                           -0.0126  0.0026  0.0009  0.0004 -0.0001
                                            0.0030  0.0030  0.0006
    19. (0.97833) BD ( 1) C  16 - H  17  
                ( 63.74%)   0.7984* C  16 s( 24.38%)p 3.10( 75.48%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4938 -0.0047 -0.0004 -0.0003
                                            0.6259 -0.0079 -0.0012 -0.0002 -0.0351
                                            0.0055  0.0003 -0.0008 -0.6013 -0.0157
                                           -0.0018 -0.0003 -0.0001  0.0000  0.0002
                                           -0.0261 -0.0052 -0.0008 -0.0027  0.0005
                                            0.0010  0.0122 -0.0004  0.0011  0.0208
                                           -0.0007 -0.0017  0.0006  0.0026  0.0016
                                           -0.0062  0.0019  0.0008  0.0007
                ( 36.26%)   0.6022* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0003  0.0003  0.0001  0.0096
                                           -0.0054 -0.0013  0.0013  0.0012  0.0001
                                           -0.0190 -0.0011  0.0015  0.0004  0.0032
                                            0.0000 -0.0020 -0.0008
    20. (0.98273) BD ( 1) C  16 - H  18  
                ( 63.36%)   0.7960* C  16 s( 24.33%)p 3.10( 75.53%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4933 -0.0037 -0.0008 -0.0003
                                            0.2306 -0.0126 -0.0023 -0.0003  0.5727
                                            0.0136  0.0002 -0.0004  0.6114 -0.0013
                                           -0.0004  0.0009  0.0012  0.0023  0.0020
                                            0.0049  0.0001  0.0009  0.0314  0.0013
                                            0.0005 -0.0170 -0.0025  0.0011  0.0014
                                            0.0027  0.0008 -0.0007  0.0031  0.0023
                                           -0.0052  0.0032 -0.0007  0.0010
                ( 36.64%)   0.6053* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0002  0.0002  0.0001 -0.0030
                                           -0.0051 -0.0008  0.0180  0.0004 -0.0014
                                            0.0122 -0.0025 -0.0018 -0.0007 -0.0014
                                           -0.0030  0.0010 -0.0008
    21. (0.98499) BD ( 1) C  16 - H  19  
                ( 62.34%)   0.7895* C  16 s( 25.21%)p 2.96( 74.64%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5021  0.0031  0.0000  0.0001
                                            0.0936  0.0211 -0.0007 -0.0001  0.7793
                                            0.0048 -0.0013 -0.0006 -0.3602  0.0066
                                           -0.0002  0.0000 -0.0195 -0.0005  0.0026
                                            0.0041  0.0024 -0.0005  0.0197 -0.0001
                                            0.0017  0.0196  0.0024  0.0020  0.0160
                                           -0.0020 -0.0007  0.0014 -0.0017 -0.0013
                                            0.0061 -0.0020 -0.0003 -0.0031
                ( 37.66%)   0.6137* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0001 -0.0004  0.0001  0.0149
                                            0.0041 -0.0012  0.0173 -0.0072 -0.0025
                                           -0.0030  0.0050  0.0009  0.0004  0.0001
                                           -0.0029 -0.0023 -0.0011
    22. (0.99968) CR ( 1) C   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0005  0.0000  0.0000  0.0000  0.0003
                                            0.0000  0.0000  0.0000  0.0011  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    23. (0.99988) CR ( 1) O   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0003
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    24. (0.99964) CR ( 1) N   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0002  0.0000  0.0000  0.0000 -0.0005
                                            0.0000  0.0000  0.0000 -0.0004  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    25. (0.99955) CR ( 1) C   4           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0003
                                            0.0000  0.0000  0.0000 -0.0004  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    26. (0.99962) CR ( 1) C   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                           -0.0005  0.0000  0.0000  0.0000 -0.0006
                                            0.0000  0.0000  0.0000  0.0009  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    27. (0.99989) CR ( 1) O   6           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000  0.0003
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    28. (0.99963) CR ( 1) N   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0004  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    29. (0.99963) CR ( 1) C  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    30. (0.99958) CR ( 1) C  16           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0005  0.0000  0.0000  0.0000 -0.0003
                                            0.0000  0.0000  0.0000  0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    31. (1.00000) CR ( 1)Cu  20           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    32. (1.00000) CR ( 2)Cu  20           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    33. (0.99995) CR ( 3)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    34. (1.00000) CR ( 4)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    35. (0.99993) CR ( 5)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0012  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0007
                                            0.0000  0.0000  0.0000  0.0005  0.0000
                                            0.0000  0.0000 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    36. (1.00000) CR ( 6)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    37. (0.99996) CR ( 7)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0004  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0002
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    38. (1.00000) CR ( 8)Cu  20           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  1.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    39. (0.99997) CR ( 9)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0006  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0004
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    40. (0.98640) LP ( 1) O   2           s( 62.18%)p 0.61( 37.72%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.7885 -0.0013  0.0026  0.0001
                                           -0.0021 -0.0132  0.0003 -0.0013  0.5804
                                            0.0003  0.0019  0.0037 -0.2001  0.0074
                                           -0.0023 -0.0009 -0.0132  0.0050 -0.0001
                                            0.0002  0.0007  0.0001  0.0196 -0.0001
                                            0.0002  0.0193  0.0000 -0.0001  0.0049
                                            0.0031  0.0001  0.0019  0.0005 -0.0009
                                            0.0029 -0.0003  0.0007 -0.0030
    41. (0.87056) LP ( 2) O   2           s(  0.19%)p99.99( 99.42%)d 1.96(  0.37%)
                                                  f 0.06(  0.01%)
                                            0.0001  0.0437 -0.0004  0.0001  0.0000
                                           -0.4268 -0.0134  0.0047  0.0001 -0.3478
                                            0.0010  0.0018  0.0007 -0.8312  0.0042
                                           -0.0021  0.0019  0.0216 -0.0029 -0.0002
                                           -0.0036  0.0005 -0.0001  0.0352 -0.0007
                                           -0.0002 -0.0137 -0.0002  0.0001 -0.0424
                                            0.0046  0.0001  0.0011 -0.0005  0.0081
                                            0.0046  0.0034  0.0019  0.0043
    42. (0.98575) LP ( 1) O   6           s( 64.38%)p 0.55( 35.49%)d 0.00(  0.13%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.8024 -0.0008  0.0024  0.0000
                                            0.1241  0.0074  0.0006  0.0012  0.4421
                                            0.0058  0.0004  0.0035  0.3789 -0.0186
                                            0.0039  0.0011  0.0044 -0.0045  0.0000
                                           -0.0079  0.0016  0.0001 -0.0318  0.0016
                                           -0.0004  0.0021  0.0029 -0.0001 -0.0130
                                            0.0017 -0.0001 -0.0005  0.0006  0.0021
                                           -0.0026  0.0012 -0.0019 -0.0013
    43. (0.87187) LP ( 2) O   6           s(  0.00%)p 1.00( 99.59%)d 0.00(  0.40%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.0018  0.0053 -0.0007  0.0000
                                            0.7529  0.0013 -0.0044 -0.0013 -0.5337
                                            0.0015  0.0005  0.0003  0.3796 -0.0018
                                            0.0053 -0.0013 -0.0258  0.0016  0.0003
                                           -0.0389  0.0025  0.0002  0.0162 -0.0041
                                            0.0002 -0.0190 -0.0025  0.0003 -0.0341
                                            0.0012  0.0001  0.0029  0.0039  0.0036
                                            0.0031  0.0048 -0.0026  0.0060
    44. (0.99991) LP ( 1)Cu  20           s(  0.04%)p 0.04(  0.00%)d99.99( 99.96%)
                                                  f 0.01(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0192  0.0016
                                            0.0012  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0026 -0.0011  0.0003
                                            0.0000  0.0000  0.0000  0.0000 -0.0016
                                           -0.0010 -0.0010  0.0000  0.0000  0.0000
                                            0.0000 -0.0014 -0.0014 -0.0002  0.0001
                                            0.0000  0.0146 -0.0006 -0.0001  0.0000
                                            0.6021  0.0008  0.0006  0.0000 -0.4549
                                           -0.0009 -0.0001  0.0000  0.6455  0.0011
                                            0.0001  0.0000  0.1149  0.0005  0.0001
                                            0.0000  0.0002  0.0003  0.0000 -0.0008
                                           -0.0003  0.0000  0.0006  0.0007  0.0000
                                           -0.0005  0.0002  0.0000  0.0004  0.0008
                                            0.0001 -0.0005 -0.0001  0.0000  0.0003
                                            0.0009  0.0001  0.0000  0.0000  0.0001
                                           -0.0002  0.0000  0.0000  0.0001 -0.0002
                                            0.0000
    45. (0.99987) LP ( 2)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0014 -0.0009
                                           -0.0003 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0014  0.0010  0.0006
                                           -0.0001  0.0000  0.0000  0.0000 -0.0034
                                           -0.0004 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0016  0.0012  0.0006 -0.0001
                                            0.0000  0.4656  0.0004  0.0000 -0.0001
                                            0.0301  0.0006  0.0003  0.0001  0.5302
                                            0.0011  0.0003  0.0000  0.4344 -0.0002
                                           -0.0001  0.0000 -0.5590  0.0005 -0.0006
                                           -0.0001  0.0008 -0.0002  0.0000  0.0002
                                           -0.0002  0.0000 -0.0008 -0.0009 -0.0001
                                           -0.0006 -0.0009 -0.0001 -0.0009 -0.0002
                                            0.0000 -0.0005 -0.0007 -0.0001 -0.0002
                                            0.0007  0.0001  0.0000  0.0001 -0.0001
                                           -0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    46. (0.99979) LP ( 3)Cu  20           s(  0.02%)p 0.12(  0.00%)d99.99( 99.97%)
                                                  f 0.02(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0146  0.0019
                                            0.0016 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0021  0.0009  0.0004
                                            0.0000  0.0000  0.0000  0.0000 -0.0022
                                           -0.0028 -0.0012  0.0000  0.0000  0.0000
                                            0.0000 -0.0027 -0.0004  0.0004  0.0000
                                            0.0000  0.2340  0.0003 -0.0003 -0.0001
                                           -0.4761  0.0012 -0.0001  0.0000  0.1880
                                            0.0004  0.0001  0.0000  0.4471  0.0002
                                           -0.0006 -0.0001  0.6950  0.0005  0.0004
                                            0.0000 -0.0011 -0.0006 -0.0001  0.0004
                                            0.0001  0.0000  0.0000  0.0011  0.0001
                                           -0.0004 -0.0004  0.0000 -0.0004 -0.0007
                                           -0.0001 -0.0004 -0.0004  0.0000  0.0002
                                            0.0006  0.0001 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                           -0.0001
    47. (0.99933) LP ( 4)Cu  20           s(  0.16%)p 0.06(  0.01%)d99.99( 99.83%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0401  0.0000
                                            0.0008  0.0007 -0.0001  0.0000  0.0000
                                            0.0000  0.0000 -0.0020 -0.0007  0.0003
                                            0.0000  0.0000  0.0000  0.0000 -0.0086
                                            0.0001  0.0001 -0.0001  0.0000  0.0000
                                            0.0000 -0.0032 -0.0009  0.0013 -0.0001
                                            0.0000  0.1656  0.0007  0.0003  0.0000
                                            0.6391  0.0002  0.0006  0.0001  0.5282
                                            0.0013  0.0005  0.0001 -0.3063  0.0001
                                            0.0004  0.0001  0.4354  0.0004  0.0009
                                            0.0002 -0.0003 -0.0007 -0.0001 -0.0009
                                           -0.0006  0.0000 -0.0006  0.0002  0.0000
                                           -0.0002 -0.0005  0.0000 -0.0004  0.0008
                                            0.0001 -0.0003 -0.0001  0.0000  0.0000
                                           -0.0006  0.0000 -0.0001 -0.0001 -0.0002
                                           -0.0001  0.0000  0.0000  0.0000  0.0000
                                           -0.0001
    48. (0.85047) LP ( 5)Cu  20           s(  0.09%)p 0.09(  0.01%)d99.99( 99.91%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.0000  0.0004  0.0292 -0.0003
                                           -0.0006  0.0007  0.0000  0.0000  0.0000
                                            0.0000 -0.0015 -0.0039  0.0047  0.0001
                                           -0.0001  0.0000  0.0000 -0.0005 -0.0047
                                           -0.0005  0.0001  0.0000  0.0000  0.0000
                                            0.0008  0.0033 -0.0017 -0.0002  0.0001
                                            0.0000 -0.8370 -0.0046 -0.0038  0.0005
                                            0.0201  0.0000 -0.0003 -0.0001  0.4435
                                            0.0017  0.0018 -0.0003  0.3170  0.0023
                                            0.0013 -0.0002 -0.0289  0.0000  0.0000
                                            0.0000 -0.0003 -0.0004  0.0000  0.0004
                                            0.0002  0.0000 -0.0006 -0.0003  0.0000
                                           -0.0003 -0.0005 -0.0001  0.0007  0.0005
                                            0.0000  0.0000  0.0008  0.0001  0.0002
                                            0.0003  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    49. (0.04435) LP*( 6)Cu  20           s( 88.08%)p 0.13( 11.48%)d 0.00(  0.39%)
                                                  f 0.00(  0.05%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.9385 -0.0013
                                           -0.0014  0.0007 -0.0002  0.0000  0.0000
                                            0.0000  0.0000  0.0242 -0.0010 -0.0012
                                            0.0007  0.0001  0.0000  0.0000 -0.3342
                                           -0.0447 -0.0054 -0.0012  0.0001  0.0000
                                            0.0000 -0.0183  0.0078  0.0073 -0.0008
                                            0.0000  0.0127 -0.0140 -0.0066 -0.0030
                                           -0.0308  0.0113 -0.0026  0.0016 -0.0300
                                            0.0161  0.0020  0.0026 -0.0164  0.0010
                                           -0.0041  0.0017 -0.0278  0.0125 -0.0060
                                            0.0021  0.0067 -0.0009 -0.0001 -0.0008
                                           -0.0004 -0.0001 -0.0140  0.0038 -0.0006
                                            0.0057 -0.0014 -0.0001 -0.0087  0.0040
                                            0.0001 -0.0107  0.0013  0.0002  0.0052
                                           -0.0015 -0.0001 -0.0007 -0.0007 -0.0009
                                           -0.0002  0.0003 -0.0012 -0.0004  0.0013
                                            0.0016
    50. (0.00394) LP*( 7)Cu  20           s(  0.72%)p99.99( 97.70%)d 1.42(  1.02%)
                                                  f 0.79(  0.56%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0748  0.0390
                                           -0.0069 -0.0014  0.0008  0.0000  0.0000
                                            0.0000  0.0000 -0.9216  0.0278  0.0056
                                            0.0010 -0.0003  0.0000  0.0000  0.1366
                                           -0.0406 -0.0140  0.0031  0.0001  0.0000
                                            0.0000  0.3257  0.0155 -0.0039 -0.0019
                                            0.0002  0.0047 -0.0534  0.0399 -0.0058
                                           -0.0047  0.0222 -0.0063 -0.0003 -0.0032
                                            0.0225 -0.0106  0.0044 -0.0033  0.0636
                                            0.0016  0.0051  0.0008 -0.0137  0.0138
                                            0.0030  0.0238 -0.0092  0.0004 -0.0268
                                            0.0067 -0.0007  0.0092 -0.0026  0.0002
                                            0.0121  0.0012 -0.0006 -0.0066  0.0026
                                            0.0004 -0.0496  0.0129 -0.0006 -0.0361
                                            0.0008  0.0010  0.0007 -0.0004 -0.0023
                                            0.0000  0.0025 -0.0010  0.0004 -0.0015
                                            0.0018
    51. (0.00181) LP*( 8)Cu  20           s( 15.84%)p 5.16( 81.67%)d 0.14(  2.28%)
                                                  f 0.01(  0.21%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.2049  0.3381
                                            0.0381  0.0254 -0.0004  0.0000  0.0000
                                            0.0000  0.0000  0.0293 -0.1298  0.0227
                                            0.0002  0.0000  0.0000  0.0000  0.6664
                                           -0.4816 -0.0039 -0.0020  0.0000  0.0000
                                            0.0000 -0.3486 -0.0093  0.0283  0.0007
                                            0.0000  0.0004  0.0144 -0.0060 -0.0033
                                           -0.0029  0.1268 -0.0176 -0.0087  0.0001
                                            0.0458  0.0165  0.0009 -0.0031 -0.0122
                                           -0.0088 -0.0004 -0.0069 -0.0578 -0.0088
                                            0.0014  0.0034  0.0020 -0.0001 -0.0106
                                            0.0062 -0.0007  0.0069  0.0136 -0.0017
                                            0.0059  0.0071 -0.0009 -0.0131 -0.0080
                                            0.0008 -0.0252  0.0021 -0.0009 -0.0268
                                            0.0000 -0.0003 -0.0005 -0.0005 -0.0012
                                           -0.0002  0.0023 -0.0010 -0.0001 -0.0015
                                            0.0020
    52. (0.00099) LP*( 9)Cu  20           s(  5.02%)p18.28( 91.75%)d 0.48(  2.43%)
                                                  f 0.16(  0.79%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0572  0.2150
                                           -0.0237 -0.0121  0.0012  0.0000  0.0000
                                            0.0000  0.0000  0.3469  0.1346 -0.0504
                                           -0.0010  0.0002  0.0000  0.0000  0.1617
                                           -0.2134 -0.0374 -0.0014  0.0002  0.0000
                                            0.0000  0.8363 -0.0137 -0.0619 -0.0031
                                            0.0002  0.0027  0.0217 -0.0155 -0.0016
                                            0.0022  0.0957  0.0004 -0.0006 -0.0002
                                           -0.0904 -0.0359 -0.0014 -0.0016  0.0608
                                           -0.0082  0.0003  0.0014 -0.0296 -0.0179
                                           -0.0018  0.0035 -0.0136  0.0013 -0.0021
                                           -0.0088  0.0012  0.0185  0.0049 -0.0011
                                           -0.0244 -0.0151  0.0015 -0.0406 -0.0051
                                            0.0019  0.0685  0.0082 -0.0004  0.0022
                                           -0.0014  0.0000  0.0007 -0.0009 -0.0006
                                            0.0002 -0.0005 -0.0028  0.0008  0.0013
                                           -0.0039
    53. (0.00657) RY*( 1) C   1           s( 10.24%)p 8.52( 87.27%)d 0.23(  2.36%)
                                                  f 0.01(  0.13%)
                                            0.0000  0.0266  0.3174 -0.0305  0.0019
                                            0.0183 -0.1462  0.0172 -0.0001  0.0385
                                            0.8268 -0.0244 -0.0350 -0.0193 -0.4043
                                            0.0041  0.0042  0.0298  0.0179  0.0095
                                            0.0072  0.0029 -0.0017  0.0310  0.0511
                                           -0.0050  0.1087  0.0820  0.0093  0.0061
                                            0.0008 -0.0014 -0.0213 -0.0058  0.0060
                                           -0.0165  0.0136  0.0083  0.0157
    54. (0.00291) RY*( 2) C   1           s(  2.51%)p15.91( 39.94%)d22.59( 56.68%)
                                                  f 0.35(  0.87%)
                                            0.0000  0.0120  0.1520  0.0426 -0.0045
                                           -0.0025 -0.5927 -0.0330 -0.0600 -0.0398
                                           -0.1824 -0.0152  0.0101 -0.0277 -0.0600
                                           -0.0559  0.0268  0.4736  0.1077 -0.0179
                                            0.0030 -0.1273  0.0380  0.3368 -0.1319
                                            0.0041 -0.2517  0.0333 -0.0175 -0.3378
                                           -0.0569  0.0008 -0.0085  0.0001  0.0509
                                            0.0019  0.0647  0.0278  0.0325
    55. (0.00169) RY*( 3) C   1           s(  1.78%)p30.21( 53.78%)d24.65( 43.88%)
                                                  f 0.32(  0.56%)
                                            0.0000 -0.0004  0.1333 -0.0039 -0.0030
                                           -0.0183  0.6671  0.0365 -0.0096  0.0168
                                            0.2027 -0.1195  0.0452 -0.0153  0.1778
                                            0.0366 -0.0080  0.3604  0.0826 -0.0039
                                           -0.1145 -0.0059  0.0148  0.0544 -0.1246
                                            0.0100 -0.4447 -0.0210  0.0065 -0.2617
                                           -0.0587  0.0020  0.0059  0.0077  0.0264
                                           -0.0349  0.0512 -0.0030  0.0313
    56. (0.00109) RY*( 4) C   1           s(  2.32%)p 1.44(  3.34%)d40.42( 93.94%)
                                                  f 0.17(  0.40%)
                                            0.0000 -0.0056  0.1391 -0.0590 -0.0196
                                            0.0051  0.1008  0.0386  0.0364  0.0113
                                           -0.0201 -0.0565  0.0522 -0.0163  0.0278
                                           -0.0383  0.1070 -0.4800  0.0644  0.0174
                                            0.4470 -0.0474  0.0405  0.5837 -0.0454
                                            0.0682 -0.2584  0.2330 -0.0284  0.0518
                                            0.1686  0.0220 -0.0098  0.0281  0.0101
                                            0.0420 -0.0086 -0.0322 -0.0094
    57. (0.00059) RY*( 5) C   1           s( 20.11%)p 0.83( 16.66%)d 3.12( 62.80%)
                                                  f 0.02(  0.43%)
                                            0.0000  0.0045  0.4480  0.0001  0.0206
                                           -0.0032 -0.1726  0.0082  0.0395  0.0121
                                           -0.0307 -0.1552  0.0305 -0.0343  0.3237
                                            0.0557 -0.0054 -0.1237 -0.1471 -0.0071
                                           -0.1101 -0.3983  0.0244 -0.3260  0.1088
                                            0.0095 -0.2690  0.2887  0.0307  0.2968
                                           -0.2344  0.0425  0.0204 -0.0175  0.0023
                                           -0.0337  0.0466  0.0035  0.0150
    58. (0.00044) RY*( 6) C   1           s(  9.92%)p 1.08( 10.69%)d 7.95( 78.93%)
                                                  f 0.05(  0.46%)
                                            0.0000  0.0074  0.3142  0.0196  0.0106
                                           -0.0166 -0.0923  0.0054  0.0186  0.0240
                                           -0.1817 -0.1521 -0.0010  0.0083 -0.1292
                                            0.1424 -0.0629 -0.2554  0.3128 -0.0391
                                           -0.3248  0.4416 -0.0316 -0.1546  0.2884
                                            0.0023 -0.2262 -0.0270  0.0615 -0.1805
                                            0.3560 -0.0343  0.0238 -0.0109  0.0090
                                           -0.0012  0.0439  0.0279  0.0339
    59. (0.00023) RY*( 7) C   1           s( 38.08%)p 0.29( 11.18%)d 1.29( 49.25%)
                                                  f 0.04(  1.49%)
                                            0.0000 -0.0103  0.5988 -0.1117 -0.0984
                                           -0.0247  0.0255  0.0149 -0.0910 -0.0095
                                           -0.0870 -0.0021 -0.1015 -0.0108  0.2822
                                            0.0642 -0.0127 -0.0133 -0.1179 -0.0435
                                            0.1043  0.1813 -0.0106  0.0415 -0.4065
                                           -0.0182  0.3899 -0.3265 -0.0247 -0.0617
                                            0.0439  0.0192 -0.0291  0.0259  0.0006
                                           -0.0496 -0.0677 -0.0756 -0.0253
    60. (0.00013) RY*( 8) C   1           s(  5.52%)p12.79( 70.62%)d 4.19( 23.15%)
                                                  f 0.13(  0.72%)
                                            0.0000  0.0027  0.2053  0.0656 -0.0936
                                           -0.0111  0.1894  0.0657  0.1048  0.0050
                                           -0.3518 -0.1834 -0.0859 -0.0026 -0.6990
                                           -0.0320  0.0209  0.0313 -0.1573 -0.0142
                                            0.2516 -0.0778  0.0202 -0.1645 -0.0501
                                           -0.0354 -0.1260 -0.1702 -0.0348  0.0623
                                           -0.2345  0.0004  0.0046 -0.0001 -0.0802
                                           -0.0241  0.0050 -0.0014  0.0100
    61. (0.00008) RY*( 9) C   1           s( 11.84%)p 2.02( 23.89%)d 5.11( 60.56%)
                                                  f 0.31(  3.71%)
    62. (0.00006) RY*(10) C   1           s(  3.77%)p 3.50( 13.20%)d21.96( 82.83%)
                                                  f 0.05(  0.20%)
    63. (0.00003) RY*(11) C   1           s( 11.46%)p 1.90( 21.73%)d 5.56( 63.65%)
                                                  f 0.28(  3.17%)
    64. (0.00001) RY*(12) C   1           s(  0.19%)p99.99( 97.19%)d13.58(  2.61%)
                                                  f 0.02(  0.00%)
    65. (0.00001) RY*(13) C   1           s(  5.63%)p14.07( 79.20%)d 2.69( 15.12%)
                                                  f 0.01(  0.04%)
    66. (0.00000) RY*(14) C   1           s(  3.16%)p25.90( 81.79%)d 4.76( 15.03%)
                                                  f 0.00(  0.01%)
    67. (0.00000) RY*(15) C   1           s(  0.13%)p 1.53(  0.20%)d99.99( 99.66%)
                                                  f 0.06(  0.01%)
    68. (0.00001) RY*(16) C   1           s( 10.48%)p 1.10( 11.58%)d 7.43( 77.92%)
                                                  f 0.00(  0.02%)
    69. (0.00000) RY*(17) C   1           s( 90.16%)p 0.01(  0.56%)d 0.10(  9.28%)
                                                  f 0.00(  0.01%)
    70. (0.00000) RY*(18) C   1           s(  0.21%)p 1.66(  0.35%)d99.99( 99.43%)
                                                  f 0.05(  0.01%)
    71. (0.00001) RY*(19) C   1           s(  3.61%)p22.43( 81.04%)d 4.25( 15.34%)
                                                  f 0.00(  0.02%)
    72. (0.00001) RY*(20) C   1           s(  1.27%)p 2.09(  2.66%)d75.36( 96.06%)
                                                  f 0.01(  0.01%)
    73. (0.00000) RY*(21) C   1           s(  0.07%)p 2.14(  0.14%)d99.99( 99.78%)
                                                  f 0.14(  0.01%)
    74. (0.00000) RY*(22) C   1           s(  1.46%)p63.96( 93.32%)d 3.56(  5.20%)
                                                  f 0.02(  0.03%)
    75. (0.00000) RY*(23) C   1           s(  0.26%)p40.47( 10.62%)d99.99( 89.11%)
                                                  f 0.02(  0.01%)
    76. (0.00000) RY*(24) C   1           s(  0.02%)p 8.76(  0.18%)d99.99( 99.79%)
                                                  f 0.28(  0.01%)
    77. (0.00000) RY*(25) C   1           s( 59.82%)p 0.04(  2.18%)d 0.63( 37.95%)
                                                  f 0.00(  0.04%)
    78. (0.00000) RY*(26) C   1           s(  4.61%)p18.30( 84.44%)d 2.37( 10.94%)
                                                  f 0.00(  0.01%)
    79. (0.00000) RY*(27) C   1           s(  0.16%)p 0.93(  0.14%)d99.99( 99.70%)
                                                  f 0.02(  0.00%)
    80. (0.00000) RY*(28) C   1           s(  0.31%)p 1.66(  0.51%)d 4.26(  1.31%)
                                                  f99.99( 97.88%)
    81. (0.00000) RY*(29) C   1           s(  0.01%)p 4.89(  0.07%)d40.36(  0.59%)
                                                  f99.99( 99.33%)
    82. (0.00000) RY*(30) C   1           s(  0.01%)p38.60(  0.58%)d34.40(  0.51%)
                                                  f99.99( 98.90%)
    83. (0.00000) RY*(31) C   1           s(  0.31%)p 1.74(  0.54%)d 3.60(  1.11%)
                                                  f99.99( 98.04%)
    84. (0.00000) RY*(32) C   1           s(  0.11%)p 1.12(  0.12%)d22.78(  2.50%)
                                                  f99.99( 97.26%)
    85. (0.00000) RY*(33) C   1           s(  0.25%)p 3.35(  0.84%)d 7.54(  1.89%)
                                                  f99.99( 97.03%)
    86. (0.00000) RY*(34) C   1           s(  0.09%)p 0.59(  0.05%)d 7.61(  0.68%)
                                                  f99.99( 99.17%)
    87. (0.00228) RY*( 1) O   2           s(  0.70%)p99.99( 94.53%)d 6.78(  4.75%)
                                                  f 0.04(  0.03%)
                                            0.0000 -0.0105 -0.0341  0.0753 -0.0073
                                            0.0615 -0.9652 -0.0651  0.0019 -0.0133
                                           -0.0038  0.0026  0.0081 -0.0096 -0.0614
                                           -0.0356  0.0149 -0.1209 -0.0582 -0.0227
                                           -0.0832  0.0907  0.0050 -0.0090 -0.0008
                                            0.0003  0.0369  0.0046  0.0093 -0.1029
                                            0.0404 -0.0015 -0.0009  0.0050 -0.0053
                                            0.0042 -0.0095 -0.0077 -0.0055
    88. (0.00065) RY*( 2) O   2           s(  4.83%)p18.58( 89.65%)d 1.09(  5.24%)
                                                  f 0.06(  0.28%)
                                            0.0000  0.0041  0.2067  0.0742 -0.0019
                                           -0.0163  0.0400  0.0079  0.0182  0.0120
                                           -0.2078  0.0545 -0.0092 -0.0044 -0.9200
                                           -0.0333  0.0202  0.0949 -0.0177 -0.0043
                                            0.0838 -0.0099  0.0073 -0.1118 -0.0636
                                           -0.0260 -0.0346  0.0917  0.0093  0.0269
                                            0.0880  0.0232  0.0035 -0.0138  0.0385
                                            0.0161  0.0053 -0.0184 -0.0219
    89. (0.00021) RY*( 3) O   2           s( 35.80%)p 1.51( 54.05%)d 0.26(  9.21%)
                                                  f 0.03(  0.94%)
                                            0.0000  0.0047  0.5926 -0.0829  0.0030
                                           -0.0148 -0.0859  0.1963  0.0401 -0.0033
                                           -0.5620 -0.3335  0.0540  0.0152  0.2273
                                            0.0979 -0.0356  0.0475 -0.1175 -0.0066
                                            0.1768 -0.0293  0.0079  0.1291 -0.1029
                                            0.0111 -0.0356 -0.0579  0.0078  0.0360
                                           -0.1008  0.0163 -0.0066  0.0014 -0.0195
                                           -0.0462 -0.0245 -0.0392  0.0687
    90. (0.00013) RY*( 4) O   2           s(  8.41%)p 0.97(  8.14%)d 9.65( 81.17%)
                                                  f 0.27(  2.28%)
                                            0.0000 -0.0078  0.2898 -0.0052 -0.0042
                                           -0.0412  0.0269  0.0902  0.0207  0.0047
                                            0.1650  0.0524 -0.0934  0.0011  0.0241
                                           -0.1739  0.0291 -0.6757  0.2247  0.0040
                                            0.3414 -0.2212  0.0173 -0.2072  0.2050
                                           -0.0137 -0.0953  0.0906 -0.0312 -0.1809
                                            0.0437 -0.0269  0.0043  0.0121 -0.0439
                                            0.0893 -0.0672  0.0071 -0.0906
    91. (0.00009) RY*( 5) O   2           s( 28.95%)p 1.84( 53.40%)d 0.58( 16.89%)
                                                  f 0.03(  0.76%)
    92. (0.00008) RY*( 6) O   2           s(  4.18%)p 3.69( 15.45%)d19.00( 79.51%)
                                                  f 0.20(  0.85%)
    93. (0.00009) RY*( 7) O   2           s(  0.84%)p21.92( 18.37%)d89.95( 75.39%)
                                                  f 6.44(  5.40%)
    94. (0.00003) RY*( 8) O   2           s(  3.46%)p 4.74( 16.42%)d22.03( 76.25%)
                                                  f 1.12(  3.87%)
    95. (0.00003) RY*( 9) O   2           s(  3.99%)p17.22( 68.77%)d 6.16( 24.59%)
                                                  f 0.66(  2.65%)
    96. (0.00001) RY*(10) O   2           s( 10.31%)p 5.99( 61.69%)d 2.12( 21.90%)
                                                  f 0.59(  6.11%)
    97. (0.00002) RY*(11) O   2           s(  6.92%)p 3.40( 23.55%)d 9.17( 63.42%)
                                                  f 0.88(  6.11%)
    98. (0.00000) RY*(12) O   2           s(  0.96%)p98.27( 94.74%)d 4.15(  4.00%)
                                                  f 0.30(  0.29%)
    99. (0.00000) RY*(13) O   2           s( 99.79%)p 0.00(  0.11%)d 0.00(  0.09%)
                                                  f 0.00(  0.00%)
   100. (0.00000) RY*(14) O   2           s(  0.55%)p24.00( 13.26%)d99.99( 86.17%)
                                                  f 0.04(  0.02%)
   101. (0.00000) RY*(15) O   2           s(  0.01%)p 1.00(  0.07%)d99.99( 99.91%)
                                                  f 0.07(  0.00%)
   102. (0.00000) RY*(16) O   2           s(  0.71%)p99.99( 96.11%)d 4.35(  3.10%)
                                                  f 0.11(  0.08%)
   103. (0.00000) RY*(17) O   2           s(  1.86%)p 4.35(  8.09%)d48.29( 89.76%)
                                                  f 0.16(  0.29%)
   104. (0.00000) RY*(18) O   2           s(  0.03%)p 2.97(  0.08%)d99.99( 99.87%)
                                                  f 0.44(  0.01%)
   105. (0.00000) RY*(19) O   2           s( 82.50%)p 0.10(  8.17%)d 0.11(  8.67%)
                                                  f 0.01(  0.65%)
   106. (0.00000) RY*(20) O   2           s(  0.70%)p11.85(  8.32%)d99.99( 90.84%)
                                                  f 0.18(  0.13%)
   107. (0.00000) RY*(21) O   2           s(  0.08%)p10.01(  0.83%)d99.99( 99.03%)
                                                  f 0.57(  0.05%)
   108. (0.00000) RY*(22) O   2           s(  0.50%)p99.99( 76.01%)d46.39( 23.33%)
                                                  f 0.31(  0.16%)
   109. (0.00000) RY*(23) O   2           s(  0.33%)p14.42(  4.69%)d99.99( 94.88%)
                                                  f 0.29(  0.10%)
   110. (0.00000) RY*(24) O   2           s(  0.01%)p 1.00(  0.47%)d99.99( 99.51%)
                                                  f 0.02(  0.01%)
   111. (0.00000) RY*(25) O   2           s(  0.93%)p73.75( 68.29%)d32.09( 29.71%)
                                                  f 1.16(  1.08%)
   112. (0.00000) RY*(26) O   2           s(  1.33%)p 3.92(  5.22%)d70.07( 93.35%)
                                                  f 0.07(  0.10%)
   113. (0.00000) RY*(27) O   2           s(  0.02%)p26.35(  0.47%)d99.99( 99.48%)
                                                  f 2.04(  0.04%)
   114. (0.00000) RY*(28) O   2           s(  0.00%)p 1.00(  0.57%)d 1.81(  1.03%)
                                                  f99.99( 98.39%)
   115. (0.00000) RY*(29) O   2           s(  0.24%)p 3.34(  0.79%)d 5.29(  1.24%)
                                                  f99.99( 97.73%)
   116. (0.00000) RY*(30) O   2           s(  0.69%)p 4.84(  3.36%)d 0.94(  0.65%)
                                                  f99.99( 95.29%)
   117. (0.00000) RY*(31) O   2           s(  0.01%)p99.99(  3.30%)d99.99(  5.20%)
                                                  f99.99( 91.49%)
   118. (0.00000) RY*(32) O   2           s(  0.08%)p 6.17(  0.50%)d14.53(  1.18%)
                                                  f99.99( 98.24%)
   119. (0.00000) RY*(33) O   2           s(  0.10%)p12.92(  1.31%)d40.41(  4.10%)
                                                  f99.99( 94.48%)
   120. (0.00000) RY*(34) O   2           s(  0.20%)p12.16(  2.49%)d25.73(  5.26%)
                                                  f99.99( 92.05%)
   121. (0.00162) RY*( 1) N   3           s(  1.20%)p73.75( 88.55%)d 8.42( 10.11%)
                                                  f 0.12(  0.14%)
                                            0.0000 -0.0144  0.1082  0.0096 -0.0009
                                            0.0026 -0.6061  0.0065  0.0284 -0.0089
                                            0.6108  0.0137  0.0143 -0.0008  0.3784
                                            0.0095 -0.0210  0.1723 -0.0235  0.0209
                                            0.0542  0.0151  0.0144 -0.1298  0.0601
                                            0.0042 -0.1488  0.1523  0.0006  0.0273
                                            0.0120  0.0180 -0.0014  0.0065  0.0051
                                            0.0156  0.0096 -0.0164 -0.0271
   122. (0.00110) RY*( 2) N   3           s( 13.87%)p 5.52( 76.52%)d 0.69(  9.56%)
                                                  f 0.00(  0.05%)
                                            0.0000 -0.0181  0.3712  0.0244  0.0024
                                            0.0055  0.1029  0.0030  0.0458 -0.0144
                                            0.4395 -0.0513  0.0097  0.0011 -0.7450
                                           -0.0017  0.0366  0.0652  0.0374  0.0166
                                            0.1263  0.0216 -0.0023  0.0413  0.1082
                                            0.0160  0.0308  0.1718  0.0318 -0.1669
                                            0.0006 -0.0155  0.0023 -0.0057 -0.0063
                                           -0.0053 -0.0122  0.0010  0.0161
   123. (0.00046) RY*( 3) N   3           s( 15.93%)p 2.13( 33.97%)d 3.06( 48.68%)
                                                  f 0.09(  1.43%)
                                            0.0000 -0.0088  0.3984 -0.0213 -0.0051
                                            0.0226  0.3814 -0.0899  0.0694  0.0027
                                            0.1247 -0.0836  0.0445  0.0114  0.3848
                                            0.0898  0.0041 -0.0901  0.0112  0.0325
                                            0.4773 -0.2104  0.0298 -0.1752  0.0538
                                           -0.0096  0.4007 -0.0747  0.0115  0.0629
                                           -0.0097 -0.0219 -0.0158  0.0437  0.0580
                                            0.0170  0.0431  0.0787 -0.0199
   124. (0.00034) RY*( 4) N   3           s( 23.43%)p 2.24( 52.53%)d 1.00( 23.50%)
                                                  f 0.02(  0.54%)
                                            0.0000 -0.0067  0.4831  0.0273 -0.0110
                                           -0.0121 -0.4189 -0.0271  0.1345 -0.0038
                                           -0.5517  0.0272 -0.0299 -0.0052 -0.1280
                                           -0.0622  0.0675  0.2486 -0.2020  0.0014
                                            0.2020 -0.0269  0.0046 -0.2260 -0.0843
                                           -0.0040 -0.0964 -0.1249 -0.0091 -0.0836
                                            0.0248 -0.0024  0.0154  0.0312  0.0114
                                            0.0095  0.0067  0.0269 -0.0569
   125. (0.00022) RY*( 5) N   3           s(  3.15%)p 2.65(  8.33%)d27.46( 86.46%)
                                                  f 0.66(  2.07%)
                                            0.0000 -0.0013  0.1774  0.0030  0.0021
                                            0.0047  0.0424 -0.0089  0.0081 -0.0077
                                            0.0012  0.0073  0.0275 -0.0122  0.2079
                                           -0.1923  0.0105 -0.1045  0.2414  0.0366
                                            0.2174  0.2326 -0.0214  0.5322 -0.0461
                                            0.0398 -0.2921 -0.1790  0.0094 -0.4176
                                            0.3359 -0.0237 -0.0360 -0.0194  0.0118
                                           -0.0229 -0.0171  0.1124 -0.0736
   126. (0.00015) RY*( 6) N   3           s(  6.81%)p 2.75( 18.72%)d10.74( 73.10%)
                                                  f 0.20(  1.37%)
                                            0.0000  0.0026  0.2546 -0.0542  0.0174
                                           -0.0015  0.3136 -0.1679  0.1779  0.0168
                                            0.0291  0.0522  0.1069 -0.0093  0.0745
                                           -0.0874  0.0229 -0.1721  0.1452  0.0776
                                           -0.1787 -0.0539 -0.0193 -0.2850 -0.0122
                                            0.0078 -0.6925  0.0581 -0.0392  0.2071
                                           -0.1738  0.0024  0.0010  0.0404 -0.0017
                                            0.0299 -0.0594 -0.0299 -0.0820
   127. (0.00008) RY*( 7) N   3           s(  5.97%)p 0.94(  5.61%)d14.54( 86.87%)
                                                  f 0.26(  1.54%)
   128. (0.00006) RY*( 8) N   3           s( 12.54%)p 1.58( 19.82%)d 4.86( 60.92%)
                                                  f 0.54(  6.72%)
   129. (0.00003) RY*( 9) N   3           s(  1.55%)p 8.32( 12.93%)d52.19( 81.10%)
                                                  f 2.84(  4.41%)
   130. (0.00002) RY*(10) N   3           s( 20.47%)p 1.26( 25.78%)d 2.48( 50.73%)
                                                  f 0.15(  3.03%)
   131. (0.00001) RY*(11) N   3           s(  6.76%)p 9.69( 65.55%)d 4.03( 27.22%)
                                                  f 0.07(  0.46%)
   132. (0.00000) RY*(12) N   3           s(  0.03%)p99.99( 98.22%)d69.90(  1.75%)
                                                  f 0.29(  0.01%)
   133. (0.00000) RY*(13) N   3           s(  2.88%)p32.70( 94.20%)d 0.99(  2.84%)
                                                  f 0.03(  0.08%)
   134. (0.00001) RY*(14) N   3           s(  1.61%)p 2.23(  3.58%)d58.90( 94.60%)
                                                  f 0.14(  0.22%)
   135. (0.00000) RY*(15) N   3           s(  0.40%)p 1.40(  0.56%)d99.99( 98.91%)
                                                  f 0.34(  0.13%)
   136. (0.00001) RY*(16) N   3           s(  1.19%)p70.87( 84.65%)d11.75( 14.04%)
                                                  f 0.09(  0.11%)
   137. (0.00001) RY*(17) N   3           s(  1.03%)p 7.98(  8.24%)d87.78( 90.69%)
                                                  f 0.03(  0.03%)
   138. (0.00000) RY*(18) N   3           s(  0.01%)p 1.00(  0.26%)d99.99( 99.72%)
                                                  f 0.04(  0.01%)
   139. (0.00001) RY*(19) N   3           s(  2.34%)p39.61( 92.81%)d 1.93(  4.52%)
                                                  f 0.14(  0.32%)
   140. (0.00000) RY*(20) N   3           s(  0.92%)p 4.32(  3.99%)d99.99( 95.04%)
                                                  f 0.04(  0.04%)
   141. (0.00000) RY*(21) N   3           s(  0.01%)p 1.00(  0.12%)d99.99( 99.86%)
                                                  f 0.11(  0.01%)
   142. (0.00000) RY*(22) N   3           s(  0.41%)p99.99( 97.07%)d 5.98(  2.44%)
                                                  f 0.22(  0.09%)
   143. (0.00000) RY*(23) N   3           s( 99.25%)p 0.00(  0.06%)d 0.01(  0.68%)
                                                  f 0.00(  0.01%)
   144. (0.00000) RY*(24) N   3           s(  0.19%)p 1.71(  0.32%)d99.99( 99.47%)
                                                  f 0.12(  0.02%)
   145. (0.00000) RY*(25) N   3           s( 74.00%)p 0.02(  1.75%)d 0.32( 23.98%)
                                                  f 0.00(  0.27%)
   146. (0.00000) RY*(26) N   3           s(  0.14%)p20.35(  2.92%)d99.99( 96.55%)
                                                  f 2.67(  0.38%)
   147. (0.00000) RY*(27) N   3           s(  0.25%)p 1.04(  0.26%)d99.99( 99.44%)
                                                  f 0.20(  0.05%)
   148. (0.00000) RY*(28) N   3           s(  0.71%)p 1.20(  0.85%)d 1.75(  1.24%)
                                                  f99.99( 97.19%)
   149. (0.00000) RY*(29) N   3           s(  0.12%)p 1.50(  0.18%)d22.74(  2.71%)
                                                  f99.99( 97.00%)
   150. (0.00000) RY*(30) N   3           s(  0.13%)p 0.81(  0.10%)d 3.24(  0.42%)
                                                  f99.99( 99.35%)
   151. (0.00000) RY*(31) N   3           s(  1.10%)p 0.72(  0.80%)d 2.35(  2.59%)
                                                  f86.78( 95.52%)
   152. (0.00000) RY*(32) N   3           s(  0.42%)p 0.57(  0.24%)d 6.06(  2.54%)
                                                  f99.99( 96.80%)
   153. (0.00000) RY*(33) N   3           s(  0.70%)p 0.34(  0.24%)d 5.35(  3.74%)
                                                  f99.99( 95.32%)
   154. (0.00000) RY*(34) N   3           s(  0.66%)p 0.86(  0.57%)d 5.39(  3.56%)
                                                  f99.99( 95.21%)
   155. (0.00326) RY*( 1) C   4           s(  0.80%)p99.99( 92.71%)d 7.85(  6.30%)
                                                  f 0.24(  0.19%)
                                            0.0000  0.0044  0.0847 -0.0238  0.0162
                                            0.0066 -0.6207  0.0443  0.0439  0.0309
                                           -0.7228 -0.0157  0.0177 -0.0088 -0.0973
                                            0.0647 -0.0091 -0.1191  0.0999  0.0180
                                            0.0972 -0.0248  0.0108 -0.0587  0.1195
                                            0.0127  0.0979  0.0015 -0.0050  0.0062
                                           -0.0277 -0.0032 -0.0175 -0.0109  0.0025
                                            0.0241  0.0107  0.0042  0.0273
   156. (0.00130) RY*( 2) C   4           s(  0.14%)p99.99( 45.19%)d99.99( 54.34%)
                                                  f 2.44(  0.33%)
                                            0.0000 -0.0043  0.0348 -0.0111  0.0037
                                           -0.0314 -0.1496  0.1648  0.0092  0.0047
                                            0.3591 -0.0461  0.0365 -0.0195 -0.5103
                                            0.0735 -0.0518 -0.1247  0.0706 -0.0238
                                            0.4590 -0.1249  0.0327  0.0454 -0.0745
                                           -0.0065  0.4101 -0.2532  0.0047  0.2335
                                           -0.0198 -0.0056  0.0199  0.0473  0.0044
                                           -0.0032  0.0019 -0.0086  0.0244
   157. (0.00071) RY*( 3) C   4           s( 40.01%)p 0.33( 13.13%)d 1.14( 45.71%)
                                                  f 0.03(  1.16%)
                                            0.0000  0.0040  0.6324  0.0020  0.0091
                                           -0.0008  0.2457 -0.0833  0.0195 -0.0019
                                           -0.0477  0.0310 -0.0263 -0.0325  0.1272
                                            0.1792 -0.1016 -0.4328 -0.0116 -0.0040
                                            0.0415 -0.2199  0.0024  0.1994  0.0154
                                            0.0015  0.0925  0.2558  0.0217  0.0434
                                           -0.3169 -0.0521 -0.0034 -0.0691  0.0544
                                           -0.0353  0.0242  0.0121 -0.0428
   158. (0.00059) RY*( 4) C   4           s( 16.33%)p 2.82( 45.98%)d 2.27( 37.09%)
                                                  f 0.04(  0.60%)
                                            0.0000 -0.0247  0.4031 -0.0137 -0.0070
                                           -0.0296 -0.5180 -0.0765 -0.0206  0.0055
                                            0.3767  0.1176 -0.0798 -0.0241 -0.1428
                                            0.0239  0.0265  0.1746 -0.3382 -0.0055
                                           -0.3735  0.0498 -0.0148 -0.0064 -0.0079
                                           -0.0164  0.0446  0.0273 -0.0629 -0.2732
                                            0.0390 -0.0247 -0.0094 -0.0678  0.0123
                                           -0.0164  0.0041 -0.0024 -0.0293
   159. (0.00030) RY*( 5) C   4           s(  8.79%)p 3.68( 32.32%)d 6.54( 57.50%)
                                                  f 0.16(  1.39%)
                                            0.0000  0.0024  0.2889  0.0397 -0.0532
                                           -0.0079  0.1072  0.2154  0.1261  0.0126
                                           -0.0597 -0.1704  0.0974  0.0036 -0.4409
                                           -0.1074 -0.0346  0.1845  0.0688 -0.0523
                                            0.2278  0.0073 -0.0032  0.1458  0.1209
                                            0.0405 -0.6093  0.1464 -0.0640 -0.1549
                                            0.1504  0.0251  0.0580  0.0503  0.0362
                                           -0.0378  0.0323 -0.0528 -0.0384
   160. (0.00029) RY*( 6) C   4           s(  0.36%)p99.99( 64.13%)d96.85( 35.16%)
                                                  f 0.95(  0.34%)
                                            0.0000  0.0141  0.0057  0.0558  0.0169
                                            0.0252  0.3886 -0.0355 -0.0011 -0.0120
                                           -0.3239  0.2054  0.0251 -0.0105 -0.5755
                                           -0.0372  0.0882 -0.0141 -0.1624  0.0076
                                           -0.4841 -0.0834  0.0425 -0.0839 -0.0431
                                            0.0341  0.1839 -0.1220 -0.0950  0.0919
                                            0.0256  0.0705 -0.0299 -0.0011 -0.0131
                                            0.0143 -0.0164  0.0350 -0.0258
   161. (0.00012) RY*( 7) C   4           s(  8.88%)p 1.70( 15.10%)d 8.33( 73.95%)
                                                  f 0.23(  2.07%)
                                            0.0000  0.0023  0.2976 -0.0116 -0.0093
                                           -0.0103 -0.0586  0.2228  0.0683 -0.0045
                                            0.0250  0.0318 -0.0843  0.0006  0.1329
                                           -0.1729  0.1919  0.3145  0.0271  0.1962
                                           -0.0810 -0.1184  0.0371 -0.3114 -0.0690
                                           -0.0094 -0.1258  0.0286  0.1506  0.6503
                                           -0.1213  0.0264  0.0191  0.0497 -0.0465
                                            0.0247  0.0197  0.0085  0.1211
   162. (0.00010) RY*( 8) C   4           s(  6.76%)p 4.00( 27.03%)d 9.10( 61.51%)
                                                  f 0.70(  4.70%)
                                            0.0000  0.0030  0.2546  0.0495 -0.0183
                                           -0.0198  0.2291  0.1331 -0.2552  0.0030
                                           -0.1615 -0.1012 -0.1628 -0.0056  0.0449
                                           -0.0570 -0.2578  0.1524 -0.2766  0.0145
                                            0.2648  0.4270 -0.0591 -0.3914  0.0193
                                            0.0138  0.2523 -0.0113  0.0386 -0.1776
                                            0.0312 -0.0875 -0.0156  0.1346 -0.0977
                                            0.0905  0.0575 -0.0851 -0.0195
   163. (0.00006) RY*( 9) C   4           s(  0.75%)p21.25( 15.87%)d99.99( 80.75%)
                                                  f 3.53(  2.63%)
   164. (0.00004) RY*(10) C   4           s(  8.30%)p 4.13( 34.29%)d 5.71( 47.39%)
                                                  f 1.21( 10.02%)
   165. (0.00003) RY*(11) C   4           s(  2.54%)p16.92( 42.96%)d17.89( 45.42%)
                                                  f 3.58(  9.09%)
   166. (0.00001) RY*(12) C   4           s(  3.74%)p18.72( 69.95%)d 6.73( 25.14%)
                                                  f 0.31(  1.18%)
   167. (0.00000) RY*(13) C   4           s(  1.06%)p71.43( 75.44%)d21.63( 22.85%)
                                                  f 0.62(  0.65%)
   168. (0.00001) RY*(14) C   4           s(  3.97%)p 6.15( 24.44%)d17.83( 70.87%)
                                                  f 0.18(  0.71%)
   169. (0.00000) RY*(15) C   4           s(  1.56%)p 7.07( 11.03%)d55.88( 87.24%)
                                                  f 0.11(  0.17%)
   170. (0.00000) RY*(16) C   4           s( 94.64%)p 0.03(  2.99%)d 0.02(  2.26%)
                                                  f 0.00(  0.11%)
   171. (0.00000) RY*(17) C   4           s(  1.38%)p50.25( 69.16%)d21.06( 28.98%)
                                                  f 0.35(  0.49%)
   172. (0.00000) RY*(18) C   4           s(  0.00%)p 1.00(  5.27%)d17.91( 94.47%)
                                                  f 0.05(  0.26%)
   173. (0.00001) RY*(19) C   4           s(  2.94%)p26.08( 76.54%)d 6.76( 19.84%)
                                                  f 0.23(  0.68%)
   174. (0.00000) RY*(20) C   4           s(  0.07%)p64.71(  4.65%)d99.99( 95.05%)
                                                  f 3.13(  0.22%)
   175. (0.00000) RY*(21) C   4           s(  0.06%)p57.70(  3.51%)d99.99( 96.39%)
                                                  f 0.62(  0.04%)
   176. (0.00001) RY*(22) C   4           s( 86.16%)p 0.05(  3.93%)d 0.11(  9.84%)
                                                  f 0.00(  0.07%)
   177. (0.00001) RY*(23) C   4           s(  5.79%)p 2.70( 15.63%)d13.49( 78.13%)
                                                  f 0.08(  0.44%)
   178. (0.00000) RY*(24) C   4           s(  0.36%)p23.42(  8.37%)d99.99( 91.24%)
                                                  f 0.08(  0.03%)
   179. (0.00001) RY*(25) C   4           s(  1.51%)p42.32( 63.98%)d21.22( 32.08%)
                                                  f 1.60(  2.42%)
   180. (0.00000) RY*(26) C   4           s(  1.11%)p23.12( 25.62%)d66.06( 73.19%)
                                                  f 0.08(  0.08%)
   181. (0.00000) RY*(27) C   4           s(  0.30%)p 1.91(  0.58%)d99.99( 99.11%)
                                                  f 0.02(  0.00%)
   182. (0.00000) RY*(28) C   4           s(  0.03%)p18.41(  0.56%)d42.82(  1.30%)
                                                  f99.99( 98.11%)
   183. (0.00000) RY*(29) C   4           s(  0.05%)p19.63(  0.98%)d60.10(  3.00%)
                                                  f99.99( 95.97%)
   184. (0.00000) RY*(30) C   4           s(  0.05%)p24.04(  1.16%)d56.48(  2.73%)
                                                  f99.99( 96.06%)
   185. (0.00000) RY*(31) C   4           s(  0.17%)p 7.34(  1.27%)d19.89(  3.45%)
                                                  f99.99( 95.10%)
   186. (0.00000) RY*(32) C   4           s(  0.31%)p 6.23(  1.95%)d 6.57(  2.06%)
                                                  f99.99( 95.67%)
   187. (0.00000) RY*(33) C   4           s(  0.19%)p 8.89(  1.70%)d12.47(  2.39%)
                                                  f99.99( 95.72%)
   188. (0.00000) RY*(34) C   4           s(  0.81%)p 3.80(  3.08%)d15.86( 12.85%)
                                                  f99.99( 83.27%)
   189. (0.00686) RY*( 1) C   5           s(  9.68%)p 8.99( 87.07%)d 0.32(  3.12%)
                                                  f 0.01(  0.14%)
                                            0.0000  0.0227  0.3089 -0.0273 -0.0096
                                            0.0186  0.2219  0.0036  0.0038  0.0308
                                            0.6715 -0.0279 -0.0331  0.0326  0.6047
                                           -0.0154 -0.0190 -0.0562  0.0297  0.0101
                                           -0.1028 -0.0661 -0.0003 -0.0352 -0.0497
                                           -0.0047  0.0572  0.0300  0.0064  0.0374
                                           -0.0523  0.0050 -0.0056  0.0056 -0.0214
                                            0.0172  0.0035  0.0228  0.0017
   190. (0.00284) RY*( 2) C   5           s(  2.18%)p35.34( 76.95%)d 9.34( 20.33%)
                                                  f 0.25(  0.54%)
                                            0.0000  0.0312  0.1440  0.0075 -0.0013
                                           -0.0123 -0.8419 -0.0076 -0.0479 -0.0049
                                            0.0289 -0.0666  0.0246 -0.0199  0.2262
                                            0.0020  0.0282  0.0499 -0.0417 -0.0276
                                            0.2831  0.0608  0.0066 -0.1707 -0.0486
                                            0.0115  0.2860  0.0218  0.0010 -0.0220
                                           -0.0017  0.0091  0.0025 -0.0374  0.0171
                                           -0.0300 -0.0454  0.0219 -0.0169
   191. (0.00195) RY*( 3) C   5           s(  1.50%)p 9.53( 14.30%)d55.58( 83.34%)
                                                  f 0.57(  0.86%)
                                            0.0000  0.0003  0.1221 -0.0095 -0.0031
                                           -0.0160  0.3195 -0.0720 -0.0017  0.0257
                                           -0.0866 -0.0973  0.0226 -0.0056  0.0066
                                            0.1265 -0.0347  0.3278  0.2538 -0.0364
                                            0.7038 -0.0713  0.0138  0.0210 -0.0928
                                           -0.0022  0.1654 -0.2004  0.0159  0.2591
                                           -0.1217  0.0288 -0.0505 -0.0227  0.0105
                                           -0.0093 -0.0674  0.0146 -0.0243
   192. (0.00095) RY*( 4) C   5           s(  4.27%)p 4.16( 17.78%)d17.98( 76.79%)
                                                  f 0.27(  1.15%)
                                            0.0000  0.0004  0.2065  0.0007 -0.0082
                                           -0.0127  0.2084  0.0793 -0.0140  0.0036
                                           -0.1802  0.1607 -0.1609  0.0131  0.1751
                                            0.0719 -0.0868  0.2373 -0.3440 -0.0267
                                            0.2572  0.2705 -0.0164 -0.0803  0.1054
                                            0.0004 -0.0632  0.3122 -0.0201 -0.5511
                                            0.1719 -0.0200  0.0689 -0.0215  0.0250
                                           -0.0157 -0.0585 -0.0344  0.0291
   193. (0.00054) RY*( 5) C   5           s( 26.03%)p 0.92( 23.83%)d 1.91( 49.78%)
                                                  f 0.01(  0.36%)
                                            0.0000  0.0033  0.5090 -0.0325  0.0128
                                           -0.0084 -0.0624 -0.0032  0.1005  0.0323
                                           -0.4292  0.0045 -0.0558  0.0060  0.1755
                                            0.0507 -0.0488 -0.3207  0.1562 -0.0271
                                           -0.0018 -0.1981  0.0008  0.0609 -0.3599
                                           -0.0231 -0.4035  0.1358  0.0133  0.1158
                                            0.0437 -0.0060 -0.0216 -0.0024  0.0140
                                            0.0107  0.0329 -0.0085  0.0409
   194. (0.00040) RY*( 6) C   5           s( 10.14%)p 1.99( 20.16%)d 6.79( 68.82%)
                                                  f 0.09(  0.89%)
                                            0.0000  0.0056  0.3163  0.0113  0.0335
                                           -0.0022 -0.1727 -0.0695  0.0718 -0.0009
                                            0.2007  0.0969 -0.2095  0.0308 -0.2433
                                            0.0357 -0.0823  0.2676 -0.3762  0.0108
                                           -0.0196  0.2387 -0.0575  0.2918  0.1623
                                           -0.0234 -0.3317 -0.0628 -0.0124  0.3981
                                           -0.1668  0.0414 -0.0410 -0.0154 -0.0356
                                            0.0576 -0.0387  0.0282  0.0109
   195. (0.00033) RY*( 7) C   5           s( 14.85%)p 0.68( 10.13%)d 4.86( 72.22%)
                                                  f 0.19(  2.80%)
                                            0.0000 -0.0151  0.3743  0.0587 -0.0685
                                           -0.0157  0.1418 -0.1797 -0.0069 -0.0004
                                           -0.1535 -0.0589  0.0523  0.0015 -0.0743
                                           -0.0530  0.1025 -0.4668 -0.1139 -0.0012
                                            0.0402  0.1620  0.0634  0.1374  0.4371
                                           -0.0039  0.4596 -0.0549 -0.0443  0.1211
                                            0.1305  0.0406  0.0696  0.0434 -0.0513
                                            0.0084  0.1294 -0.0429 -0.0040
   196. (0.00015) RY*( 8) C   5           s( 20.85%)p 1.63( 33.96%)d 2.15( 44.73%)
                                                  f 0.02(  0.46%)
                                            0.0000 -0.0026  0.4375 -0.1216 -0.0479
                                           -0.0156 -0.0616 -0.0774 -0.1785 -0.0118
                                            0.2275  0.0522  0.0858  0.0132 -0.4790
                                           -0.0721  0.0305  0.2514  0.4659 -0.0011
                                           -0.1287 -0.1206  0.0020 -0.0508  0.0671
                                           -0.0323  0.0545  0.2413  0.0014 -0.2374
                                            0.0992 -0.0197  0.0112  0.0066  0.0171
                                            0.0013  0.0289  0.0476  0.0328
   197. (0.00013) RY*( 9) C   5           s(  7.18%)p 1.32(  9.50%)d11.55( 82.94%)
                                                  f 0.05(  0.37%)
                                            0.0000 -0.0032  0.2635 -0.0487 -0.0026
                                           -0.0153  0.0196 -0.0095  0.0205 -0.0010
                                           -0.2610  0.0198 -0.0310 -0.0082  0.1218
                                           -0.0369  0.0905  0.2220  0.0348  0.0315
                                           -0.3148  0.0403 -0.0321 -0.2792  0.1059
                                            0.0608  0.0107 -0.6166 -0.0569 -0.2404
                                           -0.3766  0.0146  0.0005  0.0359 -0.0163
                                            0.0009  0.0119 -0.0060 -0.0448
   198. (0.00006) RY*(10) C   5           s(  1.38%)p23.52( 32.50%)d46.38( 64.09%)
                                                  f 1.47(  2.03%)
   199. (0.00005) RY*(11) C   5           s(  4.49%)p 3.17( 14.23%)d17.86( 80.16%)
                                                  f 0.25(  1.12%)
   200. (0.00002) RY*(12) C   5           s(  1.58%)p33.30( 52.57%)d28.14( 44.43%)
                                                  f 0.90(  1.43%)
   201. (0.00003) RY*(13) C   5           s(  4.82%)p 6.52( 31.43%)d12.58( 60.66%)
                                                  f 0.64(  3.09%)
   202. (0.00002) RY*(14) C   5           s(  3.40%)p18.74( 63.75%)d 7.86( 26.75%)
                                                  f 1.79(  6.10%)
   203. (0.00002) RY*(15) C   5           s( 28.33%)p 0.51( 14.53%)d 1.89( 53.66%)
                                                  f 0.12(  3.48%)
   204. (0.00000) RY*(16) C   5           s(  1.02%)p84.87( 86.70%)d11.72( 11.98%)
                                                  f 0.29(  0.30%)
   205. (0.00001) RY*(17) C   5           s(  3.02%)p10.36( 31.31%)d21.54( 65.10%)
                                                  f 0.19(  0.58%)
   206. (0.00000) RY*(18) C   5           s(  0.25%)p 1.33(  0.33%)d99.99( 99.35%)
                                                  f 0.33(  0.08%)
   207. (0.00000) RY*(19) C   5           s( 90.09%)p 0.07(  6.28%)d 0.04(  3.32%)
                                                  f 0.00(  0.31%)
   208. (0.00000) RY*(20) C   5           s(  2.52%)p28.23( 71.13%)d10.31( 25.99%)
                                                  f 0.14(  0.36%)
   209. (0.00000) RY*(21) C   5           s(  0.29%)p 1.23(  0.36%)d99.99( 99.33%)
                                                  f 0.05(  0.02%)
   210. (0.00000) RY*(22) C   5           s(  0.09%)p99.99( 94.28%)d64.74(  5.58%)
                                                  f 0.59(  0.05%)
   211. (0.00000) RY*(23) C   5           s( 59.38%)p 0.26( 15.73%)d 0.40( 23.80%)
                                                  f 0.02(  1.09%)
   212. (0.00000) RY*(24) C   5           s(  0.02%)p32.38(  0.72%)d99.99( 99.16%)
                                                  f 4.26(  0.09%)
   213. (0.00000) RY*(25) C   5           s(  1.03%)p76.73( 79.40%)d18.45( 19.09%)
                                                  f 0.46(  0.48%)
   214. (0.00000) RY*(26) C   5           s(  0.19%)p 0.43(  0.08%)d99.99( 99.70%)
                                                  f 0.12(  0.02%)
   215. (0.00000) RY*(27) C   5           s(  0.12%)p 3.17(  0.38%)d99.99( 99.48%)
                                                  f 0.14(  0.02%)
   216. (0.00000) RY*(28) C   5           s(  0.04%)p71.54(  2.91%)d99.99(  4.63%)
                                                  f99.99( 92.42%)
   217. (0.00000) RY*(29) C   5           s(  0.03%)p 8.30(  0.22%)d43.05(  1.15%)
                                                  f99.99( 98.60%)
   218. (0.00000) RY*(30) C   5           s(  0.10%)p 5.43(  0.55%)d13.91(  1.40%)
                                                  f99.99( 97.95%)
   219. (0.00000) RY*(31) C   5           s(  0.25%)p 1.12(  0.28%)d 5.52(  1.37%)
                                                  f99.99( 98.10%)
   220. (0.00000) RY*(32) C   5           s(  0.36%)p17.56(  6.37%)d12.09(  4.39%)
                                                  f99.99( 88.88%)
   221. (0.00000) RY*(33) C   5           s(  0.14%)p 2.92(  0.41%)d 6.70(  0.93%)
                                                  f99.99( 98.52%)
   222. (0.00000) RY*(34) C   5           s(  0.42%)p 0.64(  0.27%)d 4.93(  2.05%)
                                                  f99.99( 97.27%)
   223. (0.00211) RY*( 1) O   6           s(  0.26%)p99.99( 91.88%)d30.54(  7.85%)
                                                  f 0.06(  0.01%)
                                            0.0000  0.0129  0.0472  0.0130 -0.0020
                                            0.0435 -0.6647 -0.0595  0.0027  0.0387
                                           -0.2496  0.0182 -0.0064 -0.0243  0.6340
                                            0.0698 -0.0013 -0.1377 -0.0264 -0.0148
                                            0.1747 -0.0947 -0.0056  0.1130 -0.0118
                                            0.0035 -0.0393  0.0369 -0.0003  0.0131
                                            0.0537  0.0135  0.0067  0.0011  0.0017
                                            0.0084  0.0009 -0.0025 -0.0045
   224. (0.00106) RY*( 2) O   6           s(  1.23%)p74.95( 91.86%)d 5.51(  6.75%)
                                                  f 0.13(  0.16%)
                                            0.0000  0.0068  0.1104 -0.0035  0.0024
                                            0.0058  0.6553  0.0318 -0.0341  0.0089
                                           -0.5522  0.0163 -0.0001 -0.0077  0.4254
                                           -0.0242  0.0091 -0.1734  0.1211  0.0104
                                            0.0434  0.0808  0.0173  0.0011 -0.0238
                                           -0.0008  0.0454  0.0590  0.0190 -0.0314
                                            0.0792  0.0151  0.0189 -0.0069  0.0253
                                            0.0152 -0.0042 -0.0066  0.0173
   225. (0.00022) RY*( 3) O   6           s( 21.67%)p 3.39( 73.42%)d 0.17(  3.76%)
                                                  f 0.05(  1.15%)
                                            0.0000  0.0058  0.4351 -0.1655  0.0036
                                            0.0028 -0.2343 -0.2008  0.0063 -0.0020
                                           -0.5742 -0.2129  0.0089 -0.0191 -0.4979
                                           -0.0975  0.0773 -0.0364  0.1266 -0.0163
                                            0.0030 -0.0549  0.0064 -0.0456  0.0326
                                           -0.0125 -0.0382 -0.0546 -0.0001 -0.0179
                                           -0.0940  0.0020  0.0053 -0.0116 -0.0310
                                            0.0702 -0.0291 -0.0055  0.0675
   226. (0.00015) RY*( 4) O   6           s( 50.59%)p 0.65( 32.67%)d 0.33( 16.60%)
                                                  f 0.00(  0.14%)
                                            0.0000 -0.0092  0.7100  0.0402  0.0083
                                            0.0084  0.1559 -0.2702  0.0150  0.0293
                                            0.4127  0.1324 -0.0200  0.0044  0.1041
                                            0.1652  0.0439 -0.0245  0.0687  0.0167
                                            0.2163 -0.0068  0.0177  0.2325 -0.0645
                                           -0.0046 -0.2314  0.0210  0.0044 -0.0214
                                           -0.0240 -0.0047  0.0145 -0.0190 -0.0115
                                            0.0210 -0.0111  0.0026 -0.0094
   227. (0.00008) RY*( 5) O   6           s(  0.55%)p83.03( 45.57%)d93.55( 51.34%)
                                                  f 4.62(  2.54%)
   228. (0.00008) RY*( 6) O   6           s( 14.66%)p 1.34( 19.69%)d 4.36( 63.95%)
                                                  f 0.12(  1.69%)
   229. (0.00006) RY*( 7) O   6           s(  2.72%)p 3.33(  9.06%)d30.51( 83.06%)
                                                  f 1.89(  5.15%)
   230. (0.00005) RY*( 8) O   6           s(  2.43%)p 6.31( 15.33%)d33.37( 81.13%)
                                                  f 0.46(  1.11%)
   231. (0.00003) RY*( 9) O   6           s(  2.98%)p22.68( 67.51%)d 8.61( 25.63%)
                                                  f 1.30(  3.88%)
   232. (0.00003) RY*(10) O   6           s(  0.14%)p99.99( 37.18%)d99.99( 59.42%)
                                                  f23.27(  3.26%)
   233. (0.00000) RY*(11) O   6           s(  0.05%)p99.99( 96.14%)d72.60(  3.75%)
                                                  f 1.11(  0.06%)
   234. (0.00000) RY*(12) O   6           s(  0.24%)p99.99( 95.89%)d16.03(  3.79%)
                                                  f 0.36(  0.08%)
   235. (0.00000) RY*(13) O   6           s( 99.92%)p 0.00(  0.05%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
   236. (0.00000) RY*(14) O   6           s(  1.10%)p 3.36(  3.69%)d86.56( 95.19%)
                                                  f 0.02(  0.02%)
   237. (0.00000) RY*(15) O   6           s(  0.00%)p 1.00(  0.17%)d99.99( 99.81%)
                                                  f 0.10(  0.02%)
   238. (0.00001) RY*(16) O   6           s( 90.21%)p 0.05(  4.33%)d 0.06(  5.41%)
                                                  f 0.00(  0.05%)
   239. (0.00000) RY*(17) O   6           s(  0.35%)p 6.43(  2.25%)d99.99( 97.40%)
                                                  f 0.02(  0.01%)
   240. (0.00000) RY*(18) O   6           s(  0.05%)p 2.47(  0.13%)d99.99( 99.80%)
                                                  f 0.13(  0.01%)
   241. (0.00000) RY*(19) O   6           s(  0.16%)p99.99( 94.65%)d32.93(  5.15%)
                                                  f 0.28(  0.04%)
   242. (0.00001) RY*(20) O   6           s(  0.27%)p48.49( 13.30%)d99.99( 86.26%)
                                                  f 0.63(  0.17%)
   243. (0.00000) RY*(21) O   6           s(  0.00%)p 1.00(  1.20%)d82.59( 98.78%)
                                                  f 0.02(  0.02%)
   244. (0.00001) RY*(22) O   6           s(  9.10%)p 7.92( 72.07%)d 2.04( 18.57%)
                                                  f 0.03(  0.26%)
   245. (0.00000) RY*(23) O   6           s(  0.01%)p 1.00(  1.36%)d72.23( 98.55%)
                                                  f 0.05(  0.07%)
   246. (0.00000) RY*(24) O   6           s(  0.01%)p34.22(  0.38%)d99.99( 99.61%)
                                                  f 0.30(  0.00%)
   247. (0.00001) RY*(25) O   6           s(  0.45%)p37.74( 17.10%)d99.99( 82.41%)
                                                  f 0.07(  0.03%)
   248. (0.00000) RY*(26) O   6           s(  0.25%)p23.41(  5.87%)d99.99( 93.86%)
                                                  f 0.06(  0.01%)
   249. (0.00000) RY*(27) O   6           s(  0.03%)p10.51(  0.30%)d99.99( 99.66%)
                                                  f 0.15(  0.00%)
   250. (0.00000) RY*(28) O   6           s(  0.03%)p11.30(  0.38%)d14.99(  0.51%)
                                                  f99.99( 99.07%)
   251. (0.00000) RY*(29) O   6           s(  0.01%)p 1.00(  0.24%)d 4.55(  1.08%)
                                                  f99.99( 98.68%)
   252. (0.00000) RY*(30) O   6           s(  0.01%)p 1.00(  0.42%)d 3.53(  1.49%)
                                                  f99.99( 98.09%)
   253. (0.00000) RY*(31) O   6           s(  0.21%)p10.42(  2.19%)d 9.66(  2.03%)
                                                  f99.99( 95.56%)
   254. (0.00000) RY*(32) O   6           s(  0.12%)p 9.72(  1.14%)d33.29(  3.90%)
                                                  f99.99( 94.84%)
   255. (0.00000) RY*(33) O   6           s(  0.04%)p13.51(  0.58%)d19.92(  0.85%)
                                                  f99.99( 98.53%)
   256. (0.00000) RY*(34) O   6           s(  0.20%)p17.40(  3.41%)d 6.01(  1.18%)
                                                  f99.99( 95.21%)
   257. (0.00141) RY*( 1) N   7           s(  1.65%)p50.93( 84.27%)d 8.39( 13.88%)
                                                  f 0.12(  0.19%)
                                            0.0000 -0.0082  0.1262  0.0234 -0.0022
                                            0.0020 -0.0593  0.0115  0.0149 -0.0052
                                           -0.1476 -0.0502  0.0164 -0.0175  0.9017
                                            0.0286  0.0060 -0.0143 -0.0393 -0.0133
                                            0.1580 -0.0924  0.0166  0.0371 -0.0795
                                           -0.0115 -0.0577  0.0699  0.0160 -0.2935
                                            0.0081 -0.0242 -0.0163  0.0147 -0.0021
                                            0.0080  0.0350  0.0081 -0.0087
   258. (0.00118) RY*( 2) N   7           s( 11.40%)p 6.49( 73.98%)d 1.27( 14.45%)
                                                  f 0.01(  0.17%)
                                            0.0000 -0.0143  0.3368  0.0175 -0.0014
                                           -0.0033 -0.2637 -0.0132  0.0438 -0.0091
                                            0.8113 -0.0500  0.0174 -0.0123  0.0754
                                           -0.0325  0.0124  0.2041 -0.0878  0.0020
                                            0.0124 -0.0448 -0.0201  0.1637 -0.1058
                                           -0.0145  0.1764  0.0890  0.0433  0.0933
                                           -0.0691 -0.0019 -0.0038  0.0048  0.0078
                                           -0.0023  0.0254 -0.0231  0.0196
   259. (0.00038) RY*( 3) N   7           s( 55.38%)p 0.29( 15.87%)d 0.50( 27.52%)
                                                  f 0.02(  1.24%)
                                            0.0000 -0.0070  0.7432 -0.0351 -0.0135
                                            0.0012 -0.0379 -0.0551  0.1950 -0.0029
                                           -0.2818 -0.0384  0.0024 -0.0098 -0.1874
                                            0.0048 -0.0021 -0.2202  0.1840  0.0161
                                           -0.1505  0.1031  0.0442  0.1763 -0.0383
                                            0.0161  0.2308 -0.0707  0.0390 -0.2484
                                            0.0486 -0.0252  0.0394  0.0564  0.0166
                                           -0.0116 -0.0532 -0.0106 -0.0655
   260. (0.00027) RY*( 4) N   7           s(  2.83%)p12.26( 34.74%)d21.39( 60.59%)
                                                  f 0.65(  1.83%)
                                            0.0000  0.0211  0.1627 -0.0366  0.0091
                                            0.0050 -0.5480  0.0540  0.1570  0.0142
                                           -0.1267 -0.0179  0.0285  0.0075 -0.0250
                                            0.0217  0.0314 -0.1441  0.0453 -0.0082
                                            0.1748 -0.0599  0.0512  0.0597  0.1037
                                            0.0499 -0.6085 -0.0381 -0.0017  0.3921
                                           -0.0629  0.0062 -0.0080  0.0934  0.0342
                                           -0.0195  0.0234 -0.0371 -0.0776
   261. (0.00021) RY*( 5) N   7           s(  0.67%)p36.52( 24.59%)d99.99( 74.02%)
                                                  f 1.07(  0.72%)
                                            0.0000  0.0027  0.0666  0.0449  0.0167
                                           -0.0401 -0.3392 -0.0085 -0.1101 -0.0125
                                           -0.2633  0.0015  0.0133 -0.0102 -0.2023
                                           -0.0745  0.0286  0.5945 -0.0077  0.0383
                                            0.5134  0.0005  0.0419 -0.1832  0.0205
                                           -0.0334  0.2036  0.0201  0.0188 -0.2061
                                           -0.0020 -0.0103 -0.0115 -0.0247 -0.0054
                                            0.0314  0.0592 -0.0057  0.0433
   262. (0.00008) RY*( 6) N   7           s(  3.01%)p10.62( 31.94%)d20.83( 62.65%)
                                                  f 0.80(  2.40%)
   263. (0.00006) RY*( 7) N   7           s(  3.58%)p 5.73( 20.54%)d20.44( 73.24%)
                                                  f 0.74(  2.64%)
   264. (0.00003) RY*( 8) N   7           s(  5.31%)p 2.44( 12.96%)d10.58( 56.20%)
                                                  f 4.80( 25.52%)
   265. (0.00003) RY*( 9) N   7           s( 20.58%)p 0.44(  9.10%)d 3.05( 62.79%)
                                                  f 0.37(  7.52%)
   266. (0.00001) RY*(10) N   7           s( 74.08%)p 0.06(  4.59%)d 0.28( 20.92%)
                                                  f 0.01(  0.42%)
   267. (0.00001) RY*(11) N   7           s(  0.05%)p99.99( 98.17%)d31.71(  1.74%)
                                                  f 0.73(  0.04%)
   268. (0.00002) RY*(12) N   7           s(  1.84%)p 5.18(  9.51%)d39.81( 73.12%)
                                                  f 8.46( 15.54%)
   269. (0.00000) RY*(13) N   7           s(  1.05%)p80.95( 84.72%)d 8.51(  8.91%)
                                                  f 5.09(  5.32%)
   270. (0.00000) RY*(14) N   7           s(  2.10%)p 2.90(  6.08%)d42.87( 90.04%)
                                                  f 0.84(  1.77%)
   271. (0.00000) RY*(15) N   7           s(  0.05%)p 8.99(  0.45%)d99.99( 98.77%)
                                                  f14.79(  0.74%)
   272. (0.00000) RY*(16) N   7           s(  7.22%)p11.97( 86.39%)d 0.88(  6.37%)
                                                  f 0.00(  0.02%)
   273. (0.00001) RY*(17) N   7           s(  2.43%)p 2.02(  4.92%)d38.07( 92.52%)
                                                  f 0.05(  0.13%)
   274. (0.00000) RY*(18) N   7           s(  0.79%)p 0.75(  0.60%)d99.99( 97.40%)
                                                  f 1.52(  1.21%)
   275. (0.00000) RY*(19) N   7           s( 99.16%)p 0.00(  0.06%)d 0.01(  0.65%)
                                                  f 0.00(  0.13%)
   276. (0.00000) RY*(20) N   7           s(  1.14%)p 5.33(  6.10%)d79.06( 90.43%)
                                                  f 2.04(  2.33%)
   277. (0.00000) RY*(21) N   7           s(  0.07%)p 6.06(  0.40%)d99.99( 98.97%)
                                                  f 8.63(  0.56%)
   278. (0.00000) RY*(22) N   7           s(  0.30%)p99.99( 92.38%)d17.28(  5.12%)
                                                  f 7.43(  2.20%)
   279. (0.00000) RY*(23) N   7           s(  0.57%)p99.99( 92.98%)d 8.56(  4.91%)
                                                  f 2.67(  1.53%)
   280. (0.00000) RY*(24) N   7           s(  0.30%)p 5.42(  1.62%)d99.99( 96.52%)
                                                  f 5.21(  1.56%)
   281. (0.00000) RY*(25) N   7           s(  0.16%)p99.99( 95.71%)d15.26(  2.47%)
                                                  f10.24(  1.66%)
   282. (0.00000) RY*(26) N   7           s(  0.87%)p 1.44(  1.25%)d99.99( 96.29%)
                                                  f 1.83(  1.59%)
   283. (0.00000) RY*(27) N   7           s(  0.08%)p 4.93(  0.39%)d99.99( 99.17%)
                                                  f 4.53(  0.36%)
   284. (0.00000) RY*(28) N   7           s(  0.31%)p 4.08(  1.25%)d15.75(  4.83%)
                                                  f99.99( 93.61%)
   285. (0.00000) RY*(29) N   7           s(  1.46%)p 0.44(  0.65%)d 8.45( 12.38%)
                                                  f58.39( 85.51%)
   286. (0.00000) RY*(30) N   7           s(  0.05%)p 5.66(  0.28%)d21.54(  1.05%)
                                                  f99.99( 98.63%)
   287. (0.00000) RY*(31) N   7           s(  0.52%)p 2.66(  1.39%)d22.64( 11.84%)
                                                  f99.99( 86.24%)
   288. (0.00000) RY*(32) N   7           s(  0.21%)p 1.37(  0.28%)d24.01(  4.99%)
                                                  f99.99( 94.52%)
   289. (0.00000) RY*(33) N   7           s(  0.20%)p 5.60(  1.12%)d22.84(  4.57%)
                                                  f99.99( 94.11%)
   290. (0.00000) RY*(34) N   7           s(  0.74%)p 1.49(  1.10%)d40.73( 30.16%)
                                                  f91.85( 68.00%)
   291. (0.00044) RY*( 1) H   8           s( 71.43%)p 0.39( 27.65%)d 0.01(  0.92%)
                                            0.0045  0.8437 -0.0477 -0.0161 -0.0682
                                           -0.2616  0.0226 -0.3233 -0.1325 -0.0333
                                           -0.2790 -0.0405  0.0145 -0.0907  0.0277
                                            0.0007  0.0065 -0.0126
   292. (0.00027) RY*( 2) H   8           s( 10.92%)p 8.12( 88.65%)d 0.04(  0.43%)
                                            0.0038  0.3008  0.1280 -0.0487  0.2839
                                            0.0006  0.0259 -0.0744  0.0266  0.0258
                                            0.8772  0.1613  0.0526 -0.0268 -0.0135
                                            0.0026  0.0061  0.0575
   293. (0.00018) RY*( 3) H   8           s( 10.57%)p 8.27( 87.41%)d 0.19(  2.02%)
                                           -0.0014  0.1161  0.3005  0.0432 -0.8740
                                           -0.0131 -0.0374  0.2118  0.0600 -0.0029
                                            0.2311 -0.0822 -0.0023  0.0651 -0.0625
                                           -0.0052  0.0964  0.0525
   294. (0.00008) RY*( 4) H   8           s( 21.85%)p 2.92( 63.71%)d 0.66( 14.45%)
   295. (0.00005) RY*( 5) H   8           s(  9.55%)p 9.00( 86.00%)d 0.47(  4.45%)
   296. (0.00005) RY*( 6) H   8           s(  4.91%)p18.60( 91.27%)d 0.78(  3.82%)
   297. (0.00001) RY*( 7) H   8           s( 83.10%)p 0.20( 16.57%)d 0.00(  0.33%)
   298. (0.00000) RY*( 8) H   8           s( 77.78%)p 0.28( 21.82%)d 0.01(  0.40%)
   299. (0.00000) RY*( 9) H   8           s(  0.05%)p99.99( 99.90%)d 1.05(  0.05%)
   300. (0.00000) RY*(10) H   8           s(  0.24%)p99.99( 99.67%)d 0.36(  0.09%)
   301. (0.00001) RY*(11) H   8           s(  6.35%)p14.74( 93.54%)d 0.02(  0.12%)
   302. (0.00000) RY*(12) H   8           s(  0.09%)p99.99( 99.90%)d 0.12(  0.01%)
   303. (0.00001) RY*(13) H   8           s(  0.59%)p 9.69(  5.74%)d99.99( 93.66%)
   304. (0.00001) RY*(14) H   8           s(  0.03%)p75.25(  1.90%)d99.99( 98.07%)
   305. (0.00000) RY*(15) H   8           s(  0.45%)p 4.55(  2.06%)d99.99( 97.49%)
   306. (0.00000) RY*(16) H   8           s(  1.06%)p 6.23(  6.61%)d87.00( 92.32%)
   307. (0.00000) RY*(17) H   8           s(  1.10%)p 6.84(  7.52%)d83.03( 91.38%)
   308. (0.00027) RY*( 1) H   9           s( 64.14%)p 0.55( 35.42%)d 0.01(  0.44%)
                                            0.0028  0.8006 -0.0104 -0.0174  0.5219
                                            0.1032  0.0171  0.1103  0.1461  0.0245
                                           -0.1886  0.0287 -0.0174  0.0240 -0.0189
                                           -0.0014  0.0590  0.0010
   309. (0.00015) RY*( 2) H   9           s( 10.35%)p 8.54( 88.33%)d 0.13(  1.32%)
                                            0.0022  0.2687 -0.1723 -0.0400 -0.4332
                                           -0.0884  0.0069  0.5125  0.3845 -0.0153
                                            0.5175  0.0934 -0.0239 -0.0401 -0.0172
                                            0.0951  0.0058  0.0470
   310. (0.00011) RY*( 3) H   9           s(  7.90%)p11.28( 89.13%)d 0.38(  2.97%)
                                           -0.0044  0.2250  0.1661  0.0281 -0.6143
                                            0.0389 -0.0722  0.1657 -0.0259 -0.0083
                                           -0.6911  0.0085 -0.0357 -0.0448 -0.0391
                                           -0.1269 -0.0924 -0.0391
   311. (0.00008) RY*( 4) H   9           s( 19.83%)p 3.88( 76.89%)d 0.17(  3.28%)
   312. (0.00006) RY*( 5) H   9           s(  3.55%)p24.24( 86.15%)d 2.90( 10.29%)
   313. (0.00003) RY*( 6) H   9           s( 22.47%)p 2.72( 61.14%)d 0.73( 16.39%)
   314. (0.00001) RY*( 7) H   9           s( 79.99%)p 0.25( 19.87%)d 0.00(  0.15%)
   315. (0.00001) RY*( 8) H   9           s( 82.97%)p 0.20( 16.82%)d 0.00(  0.22%)
   316. (0.00000) RY*( 9) H   9           s(  0.76%)p99.99( 98.87%)d 0.49(  0.37%)
   317. (0.00001) RY*(10) H   9           s(  2.76%)p34.97( 96.58%)d 0.24(  0.66%)
   318. (0.00000) RY*(11) H   9           s(  0.25%)p99.99( 99.63%)d 0.48(  0.12%)
   319. (0.00000) RY*(12) H   9           s(  0.18%)p99.99( 99.72%)d 0.52(  0.10%)
   320. (0.00000) RY*(13) H   9           s(  0.14%)p37.89(  5.43%)d99.99( 94.42%)
   321. (0.00000) RY*(14) H   9           s(  1.00%)p 3.42(  3.42%)d95.54( 95.58%)
   322. (0.00000) RY*(15) H   9           s(  2.06%)p 5.70( 11.74%)d41.89( 86.21%)
   323. (0.00000) RY*(16) H   9           s(  0.50%)p 8.90(  4.42%)d99.99( 95.09%)
   324. (0.00000) RY*(17) H   9           s(  1.20%)p 5.33(  6.40%)d76.96( 92.40%)
   325. (0.00040) RY*( 1) H  10           s(  3.77%)p25.18( 94.85%)d 0.37(  1.39%)
                                           -0.0071  0.1911  0.0271  0.0192 -0.8783
                                            0.0473 -0.0873 -0.3265 -0.0082 -0.0267
                                           -0.2437  0.0105 -0.0179 -0.0810  0.0519
                                           -0.0119  0.0581  0.0330
   326. (0.00024) RY*( 2) H  10           s(  5.71%)p16.30( 93.08%)d 0.21(  1.21%)
                                            0.0043  0.2276 -0.0712 -0.0147  0.1602
                                            0.3958 -0.0074 -0.0420 -0.3128  0.0389
                                           -0.2898 -0.7505 -0.0090  0.0382  0.0969
                                           -0.0005 -0.0169  0.0304
   327. (0.00021) RY*( 3) H  10           s( 85.26%)p 0.17( 14.53%)d 0.00(  0.21%)
                                            0.0052  0.9226 -0.0364 -0.0106  0.1097
                                           -0.2205 -0.0087  0.2204  0.0473  0.0649
                                           -0.0252  0.1674 -0.0299  0.0187 -0.0390
                                            0.0008  0.0083 -0.0105
   328. (0.00013) RY*( 4) H  10           s( 10.16%)p 8.69( 88.29%)d 0.15(  1.55%)
                                           -0.0312  0.1546  0.2704  0.0599  0.1785
                                           -0.1070  0.0786 -0.6828 -0.4473 -0.0334
                                            0.3992  0.0617  0.0539 -0.0471 -0.0686
                                            0.0259 -0.0357  0.0815
   329. (0.00006) RY*( 5) H  10           s(  3.66%)p25.44( 93.21%)d 0.85(  3.12%)
   330. (0.00003) RY*( 6) H  10           s(  6.46%)p14.17( 91.45%)d 0.32(  2.09%)
   331. (0.00001) RY*( 7) H  10           s(  2.99%)p30.66( 91.59%)d 1.81(  5.42%)
   332. (0.00002) RY*( 8) H  10           s( 79.05%)p 0.20( 15.60%)d 0.07(  5.35%)
   333. (0.00000) RY*( 9) H  10           s(  0.39%)p99.99( 99.54%)d 0.17(  0.07%)
   334. (0.00000) RY*(10) H  10           s( 96.21%)p 0.04(  3.70%)d 0.00(  0.09%)
   335. (0.00000) RY*(11) H  10           s(  0.65%)p99.99( 99.22%)d 0.19(  0.13%)
   336. (0.00000) RY*(12) H  10           s(  0.27%)p99.99( 99.70%)d 0.09(  0.02%)
   337. (0.00000) RY*(13) H  10           s(  0.18%)p14.57(  2.63%)d99.99( 97.19%)
   338. (0.00000) RY*(14) H  10           s(  2.56%)p 2.00(  5.12%)d36.07( 92.32%)
   339. (0.00000) RY*(15) H  10           s(  0.15%)p13.44(  2.02%)d99.99( 97.83%)
   340. (0.00000) RY*(16) H  10           s(  1.76%)p 0.47(  0.83%)d55.20( 97.41%)
   341. (0.00000) RY*(17) H  10           s(  0.94%)p 4.72(  4.45%)d99.99( 94.60%)
   342. (0.00040) RY*( 1) H  11           s(  3.70%)p25.81( 95.49%)d 0.22(  0.81%)
                                            0.0004  0.1858 -0.0276 -0.0416 -0.9522
                                            0.1090 -0.0898 -0.0406 -0.1188  0.0220
                                            0.0932  0.0554  0.0145 -0.0589 -0.0664
                                           -0.0035  0.0123  0.0099
   343. (0.00026) RY*( 2) H  11           s(  5.03%)p18.60( 93.63%)d 0.27(  1.33%)
                                            0.0073  0.2242 -0.0039  0.0026  0.1930
                                           -0.0303 -0.0226 -0.2280 -0.4768  0.0022
                                            0.5191  0.5903  0.0186  0.1042 -0.0273
                                           -0.0257  0.0100  0.0314
   344. (0.00021) RY*( 3) H  11           s( 83.74%)p 0.19( 15.91%)d 0.00(  0.35%)
                                            0.0045  0.9142 -0.0263  0.0313  0.1208
                                           -0.1281 -0.0090  0.2578  0.1881  0.0594
                                            0.0072 -0.1440  0.0433 -0.0123  0.0498
                                            0.0105 -0.0008 -0.0278
   345. (0.00010) RY*( 4) H  11           s( 13.19%)p 6.35( 83.71%)d 0.24(  3.11%)
                                           -0.0273  0.1927  0.2863 -0.1098  0.0047
                                           -0.3134  0.0600 -0.5572 -0.3566 -0.0313
                                           -0.5274 -0.1299 -0.0404 -0.0134 -0.0562
                                           -0.0663 -0.1209  0.0932
   346. (0.00006) RY*( 5) H  11           s(  0.26%)p99.99( 99.02%)d 2.79(  0.72%)
   347. (0.00004) RY*( 6) H  11           s( 64.79%)p 0.52( 33.61%)d 0.02(  1.60%)
   348. (0.00002) RY*( 7) H  11           s(  2.17%)p44.32( 96.27%)d 0.72(  1.56%)
   349. (0.00002) RY*( 8) H  11           s( 30.17%)p 2.24( 67.62%)d 0.07(  2.21%)
   350. (0.00000) RY*( 9) H  11           s(  0.41%)p99.99( 99.57%)d 0.03(  0.01%)
   351. (0.00000) RY*(10) H  11           s( 94.78%)p 0.05(  5.20%)d 0.00(  0.02%)
   352. (0.00000) RY*(11) H  11           s(  0.53%)p99.99( 99.44%)d 0.06(  0.03%)
   353. (0.00000) RY*(12) H  11           s(  0.17%)p99.99( 99.82%)d 0.02(  0.00%)
   354. (0.00000) RY*(13) H  11           s(  0.19%)p 9.34(  1.74%)d99.99( 98.08%)
   355. (0.00000) RY*(14) H  11           s(  0.38%)p 4.21(  1.60%)d99.99( 98.02%)
   356. (0.00000) RY*(15) H  11           s(  0.55%)p 3.37(  1.87%)d99.99( 97.58%)
   357. (0.00000) RY*(16) H  11           s(  0.02%)p99.99(  3.45%)d99.99( 96.52%)
   358. (0.00000) RY*(17) H  11           s(  0.07%)p26.90(  1.89%)d99.99( 98.04%)
   359. (0.00138) RY*( 1) C  12           s(  4.19%)p21.53( 90.17%)d 1.23(  5.14%)
                                                  f 0.12(  0.50%)
                                            0.0000  0.0055  0.1966 -0.0547  0.0144
                                            0.0027 -0.7202  0.0332  0.0961  0.0266
                                           -0.5339 -0.0299  0.0138  0.0146 -0.2925
                                            0.0094 -0.0052  0.0440  0.0459  0.0131
                                           -0.0530  0.0361  0.0042  0.1319 -0.1158
                                           -0.0192  0.0216  0.0625  0.0687 -0.0494
                                           -0.0041 -0.0194  0.0060 -0.0297 -0.0035
                                           -0.0082 -0.0138  0.0613  0.0047
   360. (0.00075) RY*( 2) C  12           s(  0.02%)p99.99( 70.22%)d99.99( 26.93%)
                                                  f99.99(  2.83%)
                                            0.0000 -0.0017  0.0141  0.0030 -0.0013
                                           -0.0011 -0.0898 -0.0288  0.0104 -0.0103
                                            0.4458  0.1643  0.0140  0.0246 -0.6581
                                           -0.1827 -0.0021 -0.1760 -0.0927 -0.0144
                                            0.1869  0.1058  0.0394 -0.0714 -0.0045
                                           -0.0382 -0.2262 -0.0021 -0.0080 -0.3476
                                            0.0036 -0.0571 -0.0369 -0.0989  0.0546
                                            0.0860 -0.0143 -0.0592 -0.0555
   361. (0.00058) RY*( 3) C  12           s( 23.84%)p 2.92( 69.69%)d 0.25(  6.08%)
                                                  f 0.02(  0.39%)
                                            0.0000 -0.0099  0.4878 -0.0132  0.0131
                                           -0.0600 -0.4623  0.1201  0.0304  0.0298
                                            0.5569 -0.0118 -0.0596  0.0228  0.3831
                                            0.0113 -0.0454  0.0333 -0.0950  0.0141
                                           -0.0307 -0.0570  0.0177 -0.1139  0.0534
                                            0.0416  0.1459 -0.0776 -0.0288  0.0030
                                            0.0163  0.0008 -0.0073  0.0134 -0.0065
                                            0.0263 -0.0398  0.0144  0.0343
   362. (0.00006) RY*( 4) C  12           s( 28.30%)p 0.92( 25.95%)d 1.55( 43.97%)
                                                  f 0.06(  1.79%)
   363. (0.00006) RY*( 5) C  12           s(  1.13%)p15.73( 17.75%)d69.48( 78.42%)
                                                  f 2.39(  2.70%)
   364. (0.00003) RY*( 6) C  12           s(  1.31%)p20.73( 27.10%)d52.10( 68.13%)
                                                  f 2.65(  3.46%)
   365. (0.00000) RY*( 7) C  12           s( 99.34%)p 0.00(  0.33%)d 0.00(  0.31%)
                                                  f 0.00(  0.01%)
   366. (0.00000) RY*( 8) C  12           s(  1.17%)p70.86( 82.75%)d13.74( 16.05%)
                                                  f 0.03(  0.04%)
   367. (0.00000) RY*( 9) C  12           s(  7.24%)p12.57( 91.05%)d 0.23(  1.68%)
                                                  f 0.00(  0.03%)
   368. (0.00000) RY*(10) C  12           s( 97.92%)p 0.01(  0.97%)d 0.01(  1.08%)
                                                  f 0.00(  0.03%)
   369. (0.00000) RY*(11) C  12           s(  4.56%)p18.59( 84.82%)d 2.33( 10.61%)
                                                  f 0.00(  0.01%)
   370. (0.00000) RY*(12) C  12           s(  0.00%)p 1.00( 98.73%)d 0.01(  1.26%)
                                                  f 0.00(  0.01%)
   371. (0.00000) RY*(13) C  12           s(  0.10%)p99.99( 95.06%)d47.55(  4.83%)
                                                  f 0.09(  0.01%)
   372. (0.00000) RY*(14) C  12           s(  1.89%)p 1.93(  3.65%)d49.93( 94.45%)
                                                  f 0.00(  0.01%)
   373. (0.00000) RY*(15) C  12           s(  0.01%)p 1.00(  0.23%)d99.99( 99.75%)
                                                  f 0.01(  0.00%)
   374. (0.00001) RY*(16) C  12           s(  4.44%)p 1.52(  6.73%)d20.02( 88.83%)
                                                  f 0.00(  0.00%)
   375. (0.00000) RY*(17) C  12           s(  0.24%)p13.98(  3.30%)d99.99( 96.46%)
                                                  f 0.02(  0.00%)
   376. (0.00000) RY*(18) C  12           s(  0.01%)p 1.00(  0.26%)d99.99( 99.73%)
                                                  f 0.01(  0.00%)
   377. (0.00000) RY*(19) C  12           s(  3.86%)p 3.77( 14.57%)d21.12( 81.56%)
                                                  f 0.00(  0.00%)
   378. (0.00000) RY*(20) C  12           s(  7.68%)p 0.92(  7.08%)d11.10( 85.24%)
                                                  f 0.00(  0.00%)
   379. (0.00000) RY*(21) C  12           s(  0.02%)p33.46(  0.60%)d99.99( 99.38%)
                                                  f 0.13(  0.00%)
   380. (0.00001) RY*(22) C  12           s(  1.63%)p 6.55( 10.70%)d53.64( 87.66%)
                                                  f 0.00(  0.00%)
   381. (0.00000) RY*(23) C  12           s(  3.20%)p 0.62(  1.98%)d29.68( 94.82%)
                                                  f 0.00(  0.00%)
   382. (0.00000) RY*(24) C  12           s(  0.10%)p 9.40(  0.95%)d99.99( 98.95%)
                                                  f 0.03(  0.00%)
   383. (0.00000) RY*(25) C  12           s(  4.99%)p18.10( 90.32%)d 0.93(  4.65%)
                                                  f 0.01(  0.04%)
   384. (0.00000) RY*(26) C  12           s(  1.74%)p 1.61(  2.81%)d54.77( 95.45%)
                                                  f 0.00(  0.00%)
   385. (0.00000) RY*(27) C  12           s(  0.04%)p 4.84(  0.19%)d99.99( 99.77%)
                                                  f 0.12(  0.00%)
   386. (0.00000) RY*(28) C  12           s(  0.01%)p22.28(  0.26%)d13.96(  0.16%)
                                                  f99.99( 99.57%)
   387. (0.00000) RY*(29) C  12           s(  0.10%)p 3.90(  0.39%)d31.79(  3.15%)
                                                  f99.99( 96.36%)
   388. (0.00000) RY*(30) C  12           s(  0.02%)p10.57(  0.17%)d15.83(  0.26%)
                                                  f99.99( 99.56%)
   389. (0.00000) RY*(31) C  12           s(  0.31%)p 1.47(  0.46%)d 3.09(  0.96%)
                                                  f99.99( 98.27%)
   390. (0.00000) RY*(32) C  12           s(  0.00%)p 1.00(  0.37%)d 0.57(  0.21%)
                                                  f99.99( 99.42%)
   391. (0.00000) RY*(33) C  12           s(  0.02%)p31.36(  0.50%)d92.60(  1.48%)
                                                  f99.99( 98.00%)
   392. (0.00000) RY*(34) C  12           s(  0.42%)p 1.66(  0.69%)d 4.71(  1.97%)
                                                  f99.99( 96.92%)
   393. (0.00018) RY*( 1) H  13           s( 28.73%)p 2.42( 69.62%)d 0.06(  1.65%)
                                            0.0154  0.3941 -0.3572 -0.0643  0.5327
                                            0.0912 -0.0083  0.3922  0.3812 -0.0080
                                            0.1785  0.2701 -0.0010  0.0253 -0.0167
                                            0.0093  0.0935 -0.0824
   394. (0.00013) RY*( 2) H  13           s( 65.80%)p 0.50( 32.73%)d 0.02(  1.47%)
                                           -0.0029  0.7643  0.2716 -0.0106 -0.4881
                                            0.1606 -0.0685  0.1506 -0.0468  0.0048
                                            0.1696 -0.0690  0.0130 -0.0622 -0.0085
                                            0.0394 -0.0828  0.0489
   395. (0.00005) RY*( 3) H  13           s( 14.72%)p 5.54( 81.58%)d 0.25(  3.70%)
   396. (0.00005) RY*( 4) H  13           s( 16.08%)p 4.93( 79.36%)d 0.28(  4.56%)
   397. (0.00002) RY*( 5) H  13           s(  4.83%)p17.46( 84.39%)d 2.23( 10.77%)
   398. (0.00000) RY*( 6) H  13           s(  0.37%)p99.99( 99.62%)d 0.02(  0.01%)
   399. (0.00000) RY*( 7) H  13           s( 88.45%)p 0.13( 11.41%)d 0.00(  0.14%)
   400. (0.00000) RY*( 8) H  13           s(  6.01%)p15.58( 93.61%)d 0.06(  0.39%)
   401. (0.00000) RY*( 9) H  13           s(  0.03%)p99.99( 99.97%)d 0.18(  0.00%)
   402. (0.00000) RY*(10) H  13           s( 71.58%)p 0.39( 28.10%)d 0.00(  0.32%)
   403. (0.00000) RY*(11) H  13           s(  2.53%)p38.46( 97.40%)d 0.03(  0.07%)
   404. (0.00000) RY*(12) H  13           s(  0.09%)p99.99( 99.88%)d 0.27(  0.02%)
   405. (0.00000) RY*(13) H  13           s(  0.11%)p10.92(  1.21%)d99.99( 98.67%)
   406. (0.00000) RY*(14) H  13           s(  0.01%)p 1.00(  0.85%)d99.99( 99.14%)
   407. (0.00000) RY*(15) H  13           s(  0.23%)p12.31(  2.81%)d99.99( 96.97%)
   408. (0.00000) RY*(16) H  13           s(  0.38%)p18.39(  6.95%)d99.99( 92.67%)
   409. (0.00000) RY*(17) H  13           s(  0.12%)p83.53( 10.44%)d99.99( 89.43%)
   410. (0.00022) RY*( 1) H  14           s( 57.95%)p 0.71( 41.10%)d 0.02(  0.95%)
                                            0.0098  0.7526 -0.1107 -0.0259 -0.2917
                                           -0.2434 -0.0040 -0.0639  0.0180  0.0107
                                           -0.4234 -0.2879 -0.0001 -0.0497 -0.0379
                                            0.0409  0.0187  0.0597
   411. (0.00011) RY*( 2) H  14           s( 40.70%)p 1.37( 55.91%)d 0.08(  3.39%)
                                           -0.0113  0.4330  0.4585  0.0960 -0.2434
                                            0.2282 -0.0314 -0.0655 -0.3187 -0.0453
                                            0.5716  0.1050  0.0339 -0.0110  0.1251
                                           -0.0910  0.0040 -0.0994
   412. (0.00007) RY*( 3) H  14           s( 11.09%)p 7.27( 80.63%)d 0.75(  8.27%)
   413. (0.00004) RY*( 4) H  14           s( 11.43%)p 7.61( 86.99%)d 0.14(  1.58%)
   414. (0.00003) RY*( 5) H  14           s(  1.11%)p84.71( 94.03%)d 4.38(  4.86%)
   415. (0.00000) RY*( 6) H  14           s(  0.51%)p99.99( 99.39%)d 0.20(  0.10%)
   416. (0.00001) RY*( 7) H  14           s( 88.58%)p 0.11(  9.95%)d 0.02(  1.47%)
   417. (0.00001) RY*( 8) H  14           s( 20.86%)p 3.51( 73.29%)d 0.28(  5.85%)
   418. (0.00000) RY*( 9) H  14           s(  0.08%)p99.99( 99.91%)d 0.17(  0.01%)
   419. (0.00001) RY*(10) H  14           s( 51.40%)p 0.94( 48.42%)d 0.00(  0.18%)
   420. (0.00001) RY*(11) H  14           s( 12.02%)p 7.30( 87.80%)d 0.01(  0.18%)
   421. (0.00000) RY*(12) H  14           s(  0.26%)p99.99( 99.74%)d 0.03(  0.01%)
   422. (0.00000) RY*(13) H  14           s(  1.36%)p 3.82(  5.20%)d68.75( 93.45%)
   423. (0.00000) RY*(14) H  14           s(  0.73%)p10.44(  7.66%)d99.99( 91.61%)
   424. (0.00000) RY*(15) H  14           s(  0.60%)p10.20(  6.10%)d99.99( 93.30%)
   425. (0.00000) RY*(16) H  14           s(  0.46%)p 5.18(  2.37%)d99.99( 97.18%)
   426. (0.00000) RY*(17) H  14           s(  0.93%)p 1.58(  1.47%)d99.99( 97.60%)
   427. (0.00024) RY*( 1) H  15           s( 54.89%)p 0.81( 44.20%)d 0.02(  0.91%)
                                            0.0132  0.7259 -0.1453 -0.0261 -0.2672
                                           -0.1828  0.0050 -0.4606 -0.2418  0.0114
                                            0.1928  0.1709 -0.0043 -0.0761 -0.0332
                                           -0.0087 -0.0411 -0.0214
   428. (0.00012) RY*( 2) H  15           s( 16.85%)p 4.74( 79.90%)d 0.19(  3.25%)
                                           -0.0102  0.2764  0.2951  0.0703 -0.3304
                                           -0.0411 -0.0131  0.1835 -0.1469 -0.0218
                                           -0.6782 -0.4067 -0.0830 -0.0002 -0.0584
                                           -0.0440  0.0309  0.1617
   429. (0.00009) RY*( 3) H  15           s( 40.03%)p 1.42( 56.70%)d 0.08(  3.26%)
   430. (0.00004) RY*( 4) H  15           s(  7.65%)p11.67( 89.30%)d 0.40(  3.06%)
   431. (0.00001) RY*( 5) H  15           s( 36.97%)p 1.70( 62.89%)d 0.00(  0.14%)
   432. (0.00001) RY*( 6) H  15           s( 26.36%)p 2.47( 65.23%)d 0.32(  8.40%)
   433. (0.00000) RY*( 7) H  15           s(  1.09%)p90.18( 98.64%)d 0.24(  0.26%)
   434. (0.00001) RY*( 8) H  15           s(  5.71%)p16.51( 94.24%)d 0.01(  0.05%)
   435. (0.00000) RY*( 9) H  15           s(  0.24%)p99.99( 99.73%)d 0.11(  0.03%)
   436. (0.00001) RY*(10) H  15           s( 99.25%)p 0.01(  0.75%)d 0.00(  0.00%)
   437. (0.00001) RY*(11) H  15           s(  4.29%)p22.28( 95.60%)d 0.02(  0.11%)
   438. (0.00000) RY*(12) H  15           s(  0.13%)p99.99( 99.84%)d 0.18(  0.02%)
   439. (0.00000) RY*(13) H  15           s(  5.20%)p 0.99(  5.14%)d17.26( 89.67%)
   440. (0.00000) RY*(14) H  15           s(  0.30%)p 1.20(  0.37%)d99.99( 99.33%)
   441. (0.00000) RY*(15) H  15           s(  0.35%)p 4.21(  1.45%)d99.99( 98.20%)
   442. (0.00000) RY*(16) H  15           s(  0.67%)p 1.20(  0.81%)d99.99( 98.52%)
   443. (0.00000) RY*(17) H  15           s(  0.10%)p52.57(  5.12%)d99.99( 94.78%)
   444. (0.00101) RY*( 1) C  16           s(  1.49%)p62.30( 92.59%)d 3.93(  5.85%)
                                                  f 0.05(  0.07%)
                                            0.0000 -0.0002  0.1165 -0.0329  0.0144
                                            0.0131 -0.3180  0.0412  0.0141  0.0104
                                           -0.8896  0.0315  0.0202  0.0017  0.1713
                                            0.0196 -0.0076  0.0709 -0.0349 -0.0630
                                            0.0593 -0.0294 -0.0102  0.0336 -0.0752
                                           -0.0325  0.1389 -0.0971 -0.0627 -0.0532
                                            0.0173  0.0120  0.0008  0.0003 -0.0040
                                           -0.0050 -0.0122 -0.0228  0.0050
   445. (0.00045) RY*( 2) C  16           s( 21.88%)p 1.93( 42.21%)d 1.61( 35.21%)
                                                  f 0.03(  0.70%)
                                            0.0000  0.0089  0.4652 -0.0388 -0.0289
                                            0.0136  0.5887  0.0974  0.0889 -0.0100
                                           -0.2303 -0.0243  0.0399 -0.0014 -0.0137
                                           -0.0496  0.0075 -0.1046  0.0734 -0.0420
                                            0.0594 -0.1354  0.0861  0.1598 -0.1107
                                           -0.0403 -0.4227  0.2879 -0.0205  0.0249
                                           -0.0478 -0.0201 -0.0228  0.0126  0.0150
                                           -0.0004 -0.0149  0.0440 -0.0628
   446. (0.00032) RY*( 3) C  16           s(  8.41%)p 8.42( 70.77%)d 2.43( 20.41%)
                                                  f 0.05(  0.41%)
                                            0.0000  0.0055  0.2890  0.0218 -0.0010
                                            0.0181  0.0730 -0.0305  0.0548 -0.0054
                                            0.1414  0.0006  0.0207  0.0059  0.8166
                                            0.0989  0.0314 -0.0257  0.0561  0.0173
                                           -0.0837  0.2739  0.0307 -0.1920  0.2035
                                           -0.0637  0.0328 -0.1300  0.0009  0.0954
                                           -0.0519  0.0698 -0.0088  0.0472  0.0047
                                            0.0394 -0.0139 -0.0086  0.0007
   447. (0.00015) RY*( 4) C  16           s(  0.19%)p99.99( 43.47%)d99.99( 55.48%)
                                                  f 4.41(  0.85%)
                                            0.0000  0.0038  0.0249  0.0176  0.0315
                                            0.0103  0.4378 -0.1058  0.0251  0.0026
                                           -0.1802  0.2056 -0.0490  0.0378 -0.2368
                                            0.2417 -0.1950 -0.2209  0.0173 -0.0683
                                           -0.2898  0.0970 -0.1584 -0.3698  0.1016
                                            0.0335  0.4542 -0.0320  0.0070  0.0598
                                           -0.0911 -0.1231  0.0123 -0.0571  0.0261
                                           -0.0461  0.0222 -0.0426 -0.0024
   448. (0.00010) RY*( 5) C  16           s(  4.73%)p 7.13( 33.76%)d12.57( 59.47%)
                                                  f 0.43(  2.04%)
                                            0.0000 -0.0036  0.1895 -0.0816 -0.0689
                                           -0.0335 -0.3946  0.1759  0.1785  0.0254
                                            0.0226 -0.0203 -0.0510 -0.0107 -0.2020
                                            0.2613 -0.0674  0.1489  0.0664 -0.1082
                                           -0.5795  0.0997  0.0377 -0.1695  0.0946
                                           -0.0544 -0.3536  0.1490  0.0149  0.0881
                                           -0.1040 -0.0497 -0.0416 -0.0069  0.0318
                                            0.0596  0.0067  0.0836 -0.0840
   449. (0.00005) RY*( 6) C  16           s(  0.46%)p50.96( 23.26%)d99.99( 67.80%)
                                                  f18.60(  8.49%)
   450. (0.00001) RY*( 7) C  16           s(  1.08%)p22.27( 24.03%)d62.59( 67.53%)
                                                  f 6.83(  7.37%)
   451. (0.00000) RY*( 8) C  16           s(  0.03%)p99.99( 54.75%)d99.99( 45.18%)
                                                  f 1.39(  0.04%)
   452. (0.00000) RY*( 9) C  16           s(  0.02%)p99.99( 99.12%)d51.04(  0.84%)
                                                  f 1.38(  0.02%)
   453. (0.00000) RY*(10) C  16           s( 99.19%)p 0.00(  0.19%)d 0.01(  0.59%)
                                                  f 0.00(  0.03%)
   454. (0.00000) RY*(11) C  16           s(  2.92%)p27.72( 80.97%)d 5.44( 15.88%)
                                                  f 0.08(  0.22%)
   455. (0.00000) RY*(12) C  16           s(  0.11%)p99.99( 95.37%)d38.45(  4.29%)
                                                  f 2.09(  0.23%)
   456. (0.00000) RY*(13) C  16           s(  4.40%)p20.93( 92.11%)d 0.78(  3.44%)
                                                  f 0.01(  0.04%)
   457. (0.00000) RY*(14) C  16           s(  0.04%)p99.99(  7.75%)d99.99( 91.98%)
                                                  f 6.53(  0.23%)
   458. (0.00000) RY*(15) C  16           s(  0.26%)p 5.15(  1.34%)d99.99( 98.37%)
                                                  f 0.11(  0.03%)
   459. (0.00000) RY*(16) C  16           s( 17.74%)p 0.63( 11.12%)d 4.01( 71.14%)
                                                  f 0.00(  0.00%)
   460. (0.00001) RY*(17) C  16           s( 19.90%)p 0.69( 13.69%)d 3.32( 66.01%)
                                                  f 0.02(  0.39%)
   461. (0.00000) RY*(18) C  16           s(  0.24%)p 4.08(  0.98%)d99.99( 98.72%)
                                                  f 0.26(  0.06%)
   462. (0.00000) RY*(19) C  16           s( 97.80%)p 0.01(  0.74%)d 0.01(  1.44%)
                                                  f 0.00(  0.02%)
   463. (0.00001) RY*(20) C  16           s(  6.75%)p 1.58( 10.64%)d12.23( 82.49%)
                                                  f 0.02(  0.12%)
   464. (0.00000) RY*(21) C  16           s(  0.29%)p 1.78(  0.51%)d99.99( 99.20%)
                                                  f 0.02(  0.00%)
   465. (0.00000) RY*(22) C  16           s(  7.84%)p11.22( 88.03%)d 0.47(  3.68%)
                                                  f 0.06(  0.44%)
   466. (0.00000) RY*(23) C  16           s(  1.60%)p 2.77(  4.45%)d58.50( 93.89%)
                                                  f 0.03(  0.05%)
   467. (0.00000) RY*(24) C  16           s(  0.02%)p31.13(  0.51%)d99.99( 99.45%)
                                                  f 1.52(  0.03%)
   468. (0.00001) RY*(25) C  16           s(  0.51%)p 1.81(  0.93%)d99.99( 98.54%)
                                                  f 0.02(  0.01%)
   469. (0.00000) RY*(26) C  16           s(  0.59%)p 1.20(  0.71%)d99.99( 98.66%)
                                                  f 0.07(  0.04%)
   470. (0.00000) RY*(27) C  16           s(  0.06%)p29.86(  1.66%)d99.99( 98.22%)
                                                  f 1.18(  0.07%)
   471. (0.00000) RY*(28) C  16           s(  0.05%)p 2.17(  0.12%)d11.07(  0.61%)
                                                  f99.99( 99.22%)
   472. (0.00000) RY*(29) C  16           s(  0.01%)p34.60(  0.48%)d25.13(  0.35%)
                                                  f99.99( 99.15%)
   473. (0.00000) RY*(30) C  16           s(  0.03%)p 4.12(  0.13%)d13.89(  0.45%)
                                                  f99.99( 99.38%)
   474. (0.00000) RY*(31) C  16           s(  0.10%)p 9.07(  0.92%)d15.82(  1.60%)
                                                  f99.99( 97.38%)
   475. (0.00000) RY*(32) C  16           s(  0.25%)p 3.83(  0.96%)d12.72(  3.19%)
                                                  f99.99( 95.60%)
   476. (0.00000) RY*(33) C  16           s(  0.14%)p 6.27(  0.89%)d13.67(  1.94%)
                                                  f99.99( 97.03%)
   477. (0.00000) RY*(34) C  16           s(  0.87%)p 1.66(  1.44%)d 8.62(  7.50%)
                                                  f99.99( 90.19%)
   478. (0.00021) RY*( 1) H  17           s( 69.96%)p 0.41( 28.72%)d 0.02(  1.32%)
                                            0.0049  0.8232 -0.1477 -0.0138 -0.1675
                                           -0.3163  0.0547 -0.0575  0.0095 -0.0335
                                            0.2560  0.2929  0.0164 -0.0494  0.0487
                                           -0.0165  0.0771 -0.0466
   479. (0.00012) RY*( 2) H  17           s( 37.76%)p 1.60( 60.35%)d 0.05(  1.89%)
                                           -0.0090  0.4024  0.4642 -0.0113  0.5529
                                           -0.0379  0.0160 -0.1266  0.0244 -0.0360
                                           -0.1428 -0.5064 -0.0360 -0.0206  0.0544
                                           -0.0002 -0.0644  0.1067
   480. (0.00005) RY*( 3) H  17           s(  0.72%)p99.99( 92.37%)d 9.55(  6.90%)
   481. (0.00005) RY*( 4) H  17           s( 11.89%)p 7.26( 86.34%)d 0.15(  1.77%)
   482. (0.00002) RY*( 5) H  17           s(  2.71%)p35.51( 96.31%)d 0.36(  0.98%)
   483. (0.00003) RY*( 6) H  17           s(  3.20%)p28.51( 91.18%)d 1.76(  5.62%)
   484. (0.00000) RY*( 7) H  17           s( 96.18%)p 0.04(  3.79%)d 0.00(  0.03%)
   485. (0.00000) RY*( 8) H  17           s( 69.70%)p 0.42( 29.57%)d 0.01(  0.73%)
   486. (0.00000) RY*( 9) H  17           s(  0.22%)p99.99( 99.74%)d 0.14(  0.03%)
   487. (0.00001) RY*(10) H  17           s(  5.70%)p16.53( 94.14%)d 0.03(  0.16%)
   488. (0.00000) RY*(11) H  17           s(  0.13%)p99.99( 99.85%)d 0.15(  0.02%)
   489. (0.00000) RY*(12) H  17           s(  0.34%)p99.99( 99.65%)d 0.03(  0.01%)
   490. (0.00000) RY*(13) H  17           s(  0.30%)p 6.59(  1.99%)d99.99( 97.70%)
   491. (0.00000) RY*(14) H  17           s(  0.16%)p38.11(  6.27%)d99.99( 93.56%)
   492. (0.00000) RY*(15) H  17           s(  0.05%)p99.99(  6.34%)d99.99( 93.61%)
   493. (0.00000) RY*(16) H  17           s(  0.55%)p 1.70(  0.94%)d99.99( 98.50%)
   494. (0.00000) RY*(17) H  17           s(  0.45%)p 5.26(  2.38%)d99.99( 97.17%)
   495. (0.00024) RY*( 1) H  18           s( 63.92%)p 0.56( 35.71%)d 0.01(  0.37%)
                                            0.0059  0.7961 -0.0560 -0.0473  0.2263
                                           -0.1209  0.0404 -0.3614 -0.2432 -0.0196
                                           -0.0054 -0.3087  0.0646 -0.0102  0.0188
                                            0.0131  0.0553 -0.0035
   496. (0.00013) RY*( 2) H  18           s( 19.21%)p 4.07( 78.15%)d 0.14(  2.63%)
                                           -0.0079  0.0651  0.4294 -0.0585  0.5236
                                           -0.1802 -0.0099  0.1023  0.3456  0.0089
                                            0.5627  0.1492  0.0774 -0.0698 -0.1271
                                            0.0240 -0.0654  0.0214
   497. (0.00008) RY*( 3) H  18           s( 31.10%)p 2.11( 65.65%)d 0.10(  3.25%)
   498. (0.00006) RY*( 4) H  18           s(  4.07%)p21.98( 89.51%)d 1.58(  6.42%)
   499. (0.00002) RY*( 5) H  18           s(  2.35%)p41.29( 97.07%)d 0.25(  0.58%)
   500. (0.00002) RY*( 6) H  18           s(  2.39%)p39.83( 95.29%)d 0.97(  2.32%)
   501. (0.00000) RY*( 7) H  18           s( 90.52%)p 0.10(  9.42%)d 0.00(  0.06%)
   502. (0.00000) RY*( 8) H  18           s( 77.02%)p 0.30( 22.96%)d 0.00(  0.02%)
   503. (0.00000) RY*( 9) H  18           s(  0.09%)p99.99( 99.91%)d 0.00(  0.00%)
   504. (0.00000) RY*(10) H  18           s(  7.02%)p13.24( 92.96%)d 0.00(  0.02%)
   505. (0.00000) RY*(11) H  18           s(  0.07%)p99.99( 99.92%)d 0.13(  0.01%)
   506. (0.00000) RY*(12) H  18           s(  0.40%)p99.99( 99.60%)d 0.01(  0.01%)
   507. (0.00000) RY*(13) H  18           s(  0.85%)p 2.60(  2.21%)d99.99( 96.94%)
   508. (0.00000) RY*(14) H  18           s(  0.60%)p 5.79(  3.48%)d99.99( 95.92%)
   509. (0.00000) RY*(15) H  18           s(  0.06%)p37.22(  2.10%)d99.99( 97.85%)
   510. (0.00000) RY*(16) H  18           s(  0.28%)p 8.69(  2.44%)d99.99( 97.28%)
   511. (0.00000) RY*(17) H  18           s(  0.09%)p41.05(  3.59%)d99.99( 96.32%)
   512. (0.00023) RY*( 1) H  19           s( 46.49%)p 1.13( 52.70%)d 0.02(  0.81%)
                                            0.0116  0.6662 -0.1361 -0.0500  0.2720
                                            0.1581  0.0268  0.5310  0.3261  0.0058
                                           -0.1635 -0.1099  0.0108 -0.0357  0.0488
                                           -0.0623  0.0032 -0.0227
   513. (0.00012) RY*( 2) H  19           s( 32.34%)p 2.07( 66.79%)d 0.03(  0.87%)
                                           -0.0059  0.4284  0.3739 -0.0047  0.3668
                                           -0.3928  0.0171 -0.4301  0.0053 -0.0539
                                            0.3835 -0.1993  0.0639  0.0752 -0.0186
                                            0.0356  0.0373  0.0013
   514. (0.00005) RY*( 3) H  19           s( 29.00%)p 2.42( 70.12%)d 0.03(  0.88%)
   515. (0.00005) RY*( 4) H  19           s(  0.27%)p99.99( 92.36%)d27.40(  7.37%)
   516. (0.00004) RY*( 5) H  19           s(  1.94%)p49.29( 95.45%)d 1.35(  2.62%)
   517. (0.00003) RY*( 6) H  19           s( 17.63%)p 4.48( 78.95%)d 0.19(  3.41%)
   518. (0.00001) RY*( 7) H  19           s( 78.39%)p 0.27( 21.14%)d 0.01(  0.47%)
   519. (0.00001) RY*( 8) H  19           s(  2.94%)p31.87( 93.71%)d 1.14(  3.35%)
   520. (0.00000) RY*( 9) H  19           s(  0.06%)p99.99( 99.84%)d 1.88(  0.11%)
   521. (0.00000) RY*(10) H  19           s(  0.03%)p99.99( 99.77%)d 7.16(  0.20%)
   522. (0.00000) RY*(11) H  19           s( 87.76%)p 0.14( 12.19%)d 0.00(  0.05%)
   523. (0.00000) RY*(12) H  19           s(  1.39%)p71.02( 98.61%)d 0.00(  0.00%)
   524. (0.00000) RY*(13) H  19           s(  0.26%)p13.00(  3.33%)d99.99( 96.41%)
   525. (0.00000) RY*(14) H  19           s(  0.13%)p29.94(  4.03%)d99.99( 95.83%)
   526. (0.00000) RY*(15) H  19           s(  0.30%)p14.59(  4.31%)d99.99( 95.39%)
   527. (0.00000) RY*(16) H  19           s(  1.00%)p 3.49(  3.49%)d95.45( 95.51%)
   528. (0.00000) RY*(17) H  19           s(  0.14%)p22.34(  3.13%)d99.99( 96.73%)
   529. (0.00040) RY*( 1)Cu  20           s(  0.89%)p88.83( 79.22%)d20.17( 17.99%)
                                                  f 2.12(  1.89%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0272  0.0414
                                            0.0791 -0.0137 -0.0043  0.0001 -0.0003
                                            0.0000  0.0000 -0.0687  0.8532 -0.0351
                                           -0.0021  0.0002  0.0000  0.0000 -0.0535
                                           -0.1721 -0.0023 -0.0103 -0.0001  0.0000
                                            0.0000 -0.1522  0.0445 -0.0230  0.0014
                                           -0.0001  0.0014 -0.0181 -0.0649  0.0056
                                            0.0018  0.0904  0.0230 -0.0014 -0.0018
                                           -0.1351  0.0288  0.0058 -0.0016 -0.3800
                                           -0.0240 -0.0019  0.0001  0.0476 -0.0160
                                           -0.0068 -0.0370  0.0040  0.0004  0.0368
                                           -0.0139  0.0021  0.0013  0.0025 -0.0014
                                           -0.0122 -0.0088  0.0015 -0.0052 -0.0154
                                            0.0008  0.0413 -0.0293  0.0029  0.1090
                                            0.0308 -0.0053 -0.0002 -0.0003  0.0019
                                            0.0007 -0.0040 -0.0002 -0.0006  0.0047
                                           -0.0005
   530. (0.00029) RY*( 2)Cu  20           s(  1.87%)p44.20( 82.79%)d 6.57( 12.31%)
                                                  f 1.61(  3.02%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000  0.0231 -0.0637
                                            0.1058  0.0543  0.0007 -0.0001  0.0001
                                            0.0000  0.0000 -0.0220  0.1183  0.0671
                                            0.0046 -0.0001  0.0000  0.0000  0.0246
                                            0.0078  0.0348 -0.0037  0.0000  0.0000
                                            0.0000  0.0085 -0.8924  0.1028  0.0024
                                            0.0000  0.0017  0.2245  0.0218  0.0251
                                           -0.0016 -0.0845 -0.0095 -0.0039 -0.0011
                                            0.1783  0.0036 -0.0202 -0.0007  0.0627
                                           -0.0288 -0.0206 -0.0019 -0.1640 -0.0032
                                            0.0026 -0.0373  0.0216 -0.0024  0.0777
                                            0.0106 -0.0011  0.0269  0.0181 -0.0021
                                           -0.0401  0.0162 -0.0021  0.0491  0.0032
                                           -0.0013  0.1287 -0.0003 -0.0006  0.0059
                                           -0.0165  0.0017 -0.0019  0.0020  0.0051
                                            0.0008 -0.0043  0.0042  0.0011 -0.0003
                                           -0.0042
   531. (0.00023) RY*( 3)Cu  20           s( 31.63%)p 1.67( 52.89%)d 0.43( 13.54%)
                                                  f 0.06(  1.93%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000 -0.2147  0.5164
                                           -0.0277 -0.0523  0.0001  0.0001 -0.0002
                                            0.0000  0.0000 -0.0770 -0.2513 -0.0129
                                            0.0042 -0.0003  0.0000  0.0000 -0.5346
                                           -0.3858 -0.0065 -0.0012  0.0003  0.0000
                                            0.0000 -0.0013 -0.1396  0.0738 -0.0020
                                            0.0001 -0.0039 -0.0694  0.0126 -0.0124
                                            0.0032  0.0581 -0.0088  0.0024  0.0023
                                            0.1696 -0.0243  0.0038  0.0009 -0.2641
                                           -0.0494  0.0044  0.0024  0.1571 -0.0243
                                           -0.0036  0.0668 -0.0029 -0.0013  0.0075
                                            0.0132 -0.0005 -0.0394  0.0035 -0.0007
                                           -0.0207 -0.0133  0.0001 -0.0419  0.0172
                                           -0.0020 -0.0585  0.0105  0.0018  0.0744
                                            0.0358 -0.0041 -0.0033 -0.0026 -0.0050
                                            0.0007  0.0000 -0.0040  0.0025  0.0028
                                            0.0060
   532. (0.00015) RY*( 4)Cu  20           s( 38.12%)p 0.32( 12.27%)d 1.24( 47.27%)
                                                  f 0.06(  2.33%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000 -0.0236  0.4697
                                           -0.3971 -0.0483 -0.0030 -0.0002  0.0004
                                            0.0000  0.0000 -0.0154  0.2892  0.0329
                                            0.0035  0.0000  0.0000  0.0000 -0.0842
                                            0.0847 -0.0011 -0.0057  0.0007  0.0000
                                            0.0000 -0.1447  0.0401 -0.0306  0.0004
                                           -0.0001  0.0016  0.0832 -0.0294  0.0059
                                            0.0002 -0.3186  0.0444  0.0188 -0.0005
                                           -0.0378  0.0227 -0.0014 -0.0006  0.5976
                                            0.0077 -0.0137 -0.0002  0.0407 -0.0011
                                            0.0092 -0.0221  0.0076  0.0007  0.0178
                                           -0.0118  0.0010 -0.0950  0.0029 -0.0007
                                            0.0152  0.0118 -0.0003  0.0432  0.0103
                                           -0.0016  0.0691 -0.0105  0.0000 -0.0546
                                           -0.0548  0.0065 -0.0038  0.0009  0.0022
                                           -0.0017 -0.0022  0.0001 -0.0030  0.0056
                                           -0.0009
   533. (0.00006) RY*( 5)Cu  20           s( 10.93%)p 1.65( 18.03%)d 5.57( 60.88%)
                                                  f 0.93( 10.13%)g 0.00(  0.03%)
   534. (0.00003) RY*( 6)Cu  20           s( 68.37%)p 0.39( 26.63%)d 0.03(  2.10%)
                                                  f 0.04(  2.87%)g 0.00(  0.02%)
   535. (0.00002) RY*( 7)Cu  20           s( 35.09%)p 0.40( 14.19%)d 1.21( 42.37%)
                                                  f 0.24(  8.31%)g 0.00(  0.03%)
   536. (0.00000) RY*( 8)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   537. (0.00000) RY*( 9)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   538. (0.00000) RY*(10)Cu  20           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   539. (0.00000) RY*(11)Cu  20           s(  0.06%)p99.99( 99.67%)d 4.02(  0.25%)
                                                  f 0.28(  0.02%)g 0.00(  0.00%)
   540. (0.00000) RY*(12)Cu  20           s(  0.03%)p99.99( 99.95%)d 0.46(  0.02%)
                                                  f 0.13(  0.00%)
   541. (0.00000) RY*(13)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   542. (0.00000) RY*(14)Cu  20           s( 90.05%)p 0.05(  4.18%)d 0.06(  5.41%)
                                                  f 0.00(  0.36%)g 0.00(  0.00%)
   543. (0.00000) RY*(15)Cu  20           s( 99.99%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   544. (0.00000) RY*(16)Cu  20           s(  0.16%)p99.99( 99.30%)d 3.15(  0.49%)
                                                  f 0.35(  0.05%)g 0.00(  0.00%)
   545. (0.00000) RY*(17)Cu  20           s(  0.00%)p 1.00( 99.99%)d 0.00(  0.01%)
                                                  f 0.00(  0.00%)
   546. (0.00000) RY*(18)Cu  20           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
   547. (0.00000) RY*(19)Cu  20           s(  1.68%)p 3.64(  6.11%)d54.73( 91.89%)
                                                  f 0.19(  0.32%)g 0.00(  0.00%)
   548. (0.00000) RY*(20)Cu  20           s(  0.34%)p 3.89(  1.30%)d99.99( 98.34%)
                                                  f 0.05(  0.02%)g 0.00(  0.00%)
   549. (0.00000) RY*(21)Cu  20           s(  0.01%)p 1.00(  0.13%)d99.99( 99.86%)
                                                  f 0.04(  0.01%)g 0.00(  0.00%)
   550. (0.00000) RY*(22)Cu  20           s(  0.30%)p99.99( 98.36%)d 4.35(  1.29%)
                                                  f 0.15(  0.04%)
   551. (0.00000) RY*(23)Cu  20           s(  0.07%)p 1.73(  0.13%)d99.99( 99.75%)
                                                  f 0.61(  0.05%)
   552. (0.00000) RY*(24)Cu  20           s(  0.01%)p 1.10(  0.01%)d99.99( 99.96%)
                                                  f 1.28(  0.02%)g 0.00(  0.00%)
   553. (0.00000) RY*(25)Cu  20           s(  1.51%)p 6.21(  9.37%)d58.95( 89.04%)
                                                  f 0.05(  0.07%)g 0.00(  0.00%)
   554. (0.00000) RY*(26)Cu  20           s(  0.03%)p10.97(  0.31%)d99.99( 99.62%)
                                                  f 1.32(  0.04%)g 0.00(  0.00%)
   555. (0.00000) RY*(27)Cu  20           s(  0.01%)p 1.00(  0.05%)d99.99( 99.94%)
                                                  f 0.18(  0.01%)
   556. (0.00000) RY*(28)Cu  20           s(  0.02%)p99.99( 99.98%)d 0.24(  0.00%)
                                                  f 0.06(  0.00%)g 0.00(  0.00%)
   557. (0.00000) RY*(29)Cu  20           s(  1.49%)p 0.27(  0.41%)d65.94( 98.07%)
                                                  f 0.03(  0.04%)
   558. (0.00000) RY*(30)Cu  20           s(  0.08%)p 1.19(  0.09%)d99.99( 99.82%)
                                                  f 0.10(  0.01%)
   559. (0.00000) RY*(31)Cu  20           s(  3.08%)p 0.45(  1.37%)d31.01( 95.40%)
                                                  f 0.05(  0.15%)g 0.00(  0.00%)
   560. (0.00000) RY*(32)Cu  20           s(  0.44%)p 0.40(  0.17%)d99.99( 99.37%)
                                                  f 0.05(  0.02%)
   561. (0.00000) RY*(33)Cu  20           s(  0.06%)p 1.52(  0.09%)d99.99( 99.85%)
                                                  f 0.21(  0.01%)
   562. (0.00000) RY*(34)Cu  20           s(  0.20%)p12.74(  2.53%)d 2.68(  0.53%)
                                                  f99.99( 96.74%)
   563. (0.00000) RY*(35)Cu  20           s(  0.00%)p 1.00(  0.10%)d 0.43(  0.04%)
                                                  f99.99( 99.86%)
   564. (0.00000) RY*(36)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   565. (0.00000) RY*(37)Cu  20           s(  0.26%)p 4.30(  1.12%)d 0.86(  0.23%)
                                                  f99.99( 98.39%)
   566. (0.00000) RY*(38)Cu  20           s(  0.03%)p 2.72(  0.09%)d 1.82(  0.06%)
                                                  f99.99( 99.82%)
   567. (0.00000) RY*(39)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   568. (0.00000) RY*(40)Cu  20           s(  0.50%)p 1.48(  0.74%)d 2.86(  1.44%)
                                                  f99.99( 97.32%)g 0.00(  0.00%)
   569. (0.00000) RY*(41)Cu  20           s(  0.04%)p 0.84(  0.03%)d 3.42(  0.12%)
                                                  f99.99( 99.81%)
   570. (0.00000) RY*(42)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   571. (0.00000) RY*(43)Cu  20           s(  0.28%)p 2.11(  0.59%)d 1.99(  0.56%)
                                                  f99.99( 98.58%)g 0.00(  0.00%)
   572. (0.00000) RY*(44)Cu  20           s(  0.06%)p 0.95(  0.06%)d 1.14(  0.07%)
                                                  f99.99( 99.82%)
   573. (0.00000) RY*(45)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   574. (0.00000) RY*(46)Cu  20           s(  0.15%)p10.36(  1.54%)d21.36(  3.17%)
                                                  f99.99( 95.15%)
   575. (0.00000) RY*(47)Cu  20           s(  0.02%)p 8.38(  0.16%)d29.98(  0.57%)
                                                  f99.99( 99.25%)
   576. (0.00000) RY*(48)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)
   577. (0.00000) RY*(49)Cu  20           s(  0.89%)p 2.94(  2.61%)d 8.81(  7.84%)
                                                  f99.55( 88.65%)g 0.00(  0.00%)
   578. (0.00000) RY*(50)Cu  20           s(  0.02%)p 7.70(  0.12%)d13.01(  0.20%)
                                                  f99.99( 99.66%)
   579. (0.00000) RY*(51)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
   580. (0.00000) RY*(52)Cu  20           s(  1.04%)p 0.57(  0.59%)d 3.41(  3.54%)
                                                  f91.18( 94.82%)g 0.00(  0.00%)
   581. (0.00000) RY*(53)Cu  20           s(  0.21%)p 0.18(  0.04%)d 4.40(  0.92%)
                                                  f99.99( 98.83%)
   582. (0.00000) RY*(54)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f99.99( 99.99%)
   583. (0.00000) RY*(55)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   584. (0.00000) RY*(56)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   585. (0.00000) RY*(57)Cu  20           s(  0.00%)p 1.00(  0.01%)d 0.05(  0.00%)
                                                  f 0.07(  0.00%)g99.99( 99.98%)
   586. (0.00000) RY*(58)Cu  20           s(  0.01%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   587. (0.00000) RY*(59)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   588. (0.00000) RY*(60)Cu  20           s(  0.00%)p 1.00(  0.01%)d 0.12(  0.00%)
                                                  f 0.07(  0.00%)g99.99( 99.98%)
   589. (0.00000) RY*(61)Cu  20           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   590. (0.00000) RY*(62)Cu  20           s(  0.01%)p 0.00(  0.01%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   591. (0.00000) RY*(63)Cu  20           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.03%)
                                                  f 0.19(  0.01%)g99.99( 99.96%)
   592. (0.00984) BD*( 1) C   1 - O   2  
                ( 64.84%)   0.8052* C   1 s( 31.23%)p 2.20( 68.63%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5579 -0.0325 -0.0017 -0.0028
                                           -0.1070 -0.0104 -0.0003 -0.0011  0.7567
                                           -0.0403  0.0060 -0.0042 -0.3165  0.0172
                                           -0.0031  0.0033  0.0118  0.0010 -0.0006
                                           -0.0015  0.0030 -0.0007  0.0156 -0.0145
                                           -0.0017  0.0197 -0.0117 -0.0040  0.0018
                                           -0.0096 -0.0008  0.0061  0.0000 -0.0022
                                            0.0068 -0.0004 -0.0008 -0.0062
                ( 35.16%)  -0.5930* O   2 s( 37.54%)p 1.65( 62.02%)d 0.01(  0.43%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6127 -0.0005 -0.0062 -0.0003
                                            0.0093  0.0003 -0.0020  0.0014 -0.7162
                                            0.0162 -0.0020  0.0005  0.3268 -0.0072
                                            0.0039 -0.0011  0.0037 -0.0053  0.0004
                                            0.0004  0.0028 -0.0001 -0.0414 -0.0086
                                            0.0001 -0.0459 -0.0103 -0.0005 -0.0140
                                           -0.0055  0.0005 -0.0054 -0.0005  0.0013
                                           -0.0087 -0.0009 -0.0021  0.0086
   593. (0.03904) BD*( 1) C   1 - N   3  
                ( 62.98%)   0.7936* C   1 s( 29.67%)p 2.37( 70.21%)d 0.00(  0.11%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5444 -0.0150 -0.0033  0.0033
                                           -0.5742  0.0147  0.0086  0.0071 -0.5707
                                            0.0220  0.0062  0.0019 -0.2141 -0.0073
                                            0.0022 -0.0028 -0.0294  0.0003  0.0023
                                           -0.0047  0.0051 -0.0017 -0.0034  0.0066
                                            0.0003  0.0003  0.0008  0.0008  0.0131
                                           -0.0004 -0.0012  0.0007  0.0025  0.0045
                                           -0.0008 -0.0011  0.0044 -0.0023
                ( 37.02%)  -0.6084* N   3 s( 35.75%)p 1.79( 64.07%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5979  0.0021  0.0009  0.0003
                                            0.6470 -0.0080 -0.0035 -0.0008  0.4574
                                            0.0041 -0.0043  0.0008 -0.1126 -0.0078
                                           -0.0024 -0.0012  0.0329  0.0018  0.0001
                                            0.0000  0.0020 -0.0014 -0.0068  0.0006
                                            0.0009 -0.0006  0.0028 -0.0004 -0.0216
                                           -0.0021  0.0010 -0.0008 -0.0062 -0.0038
                                            0.0032 -0.0023 -0.0043  0.0059
   594. (0.19108) BD*( 2) C   1 - N   3  
                ( 71.55%)   0.8459* C   1 s(  1.48%)p66.40( 98.32%)d 0.12(  0.18%)
                                                  f 0.01(  0.02%)
                                           -0.0012  0.1208  0.0149 -0.0007 -0.0010
                                           -0.4252 -0.0232 -0.0017 -0.0022  0.2151
                                            0.0112  0.0002  0.0076  0.8690  0.0079
                                           -0.0024  0.0150  0.0150  0.0000  0.0011
                                            0.0148 -0.0182  0.0044  0.0065 -0.0177
                                            0.0023 -0.0175  0.0131 -0.0023  0.0108
                                           -0.0033  0.0024 -0.0058  0.0058 -0.0065
                                           -0.0024  0.0088  0.0009 -0.0023
                ( 28.45%)  -0.5334* N   3 s(  1.26%)p78.16( 98.66%)d 0.04(  0.06%)
                                                  f 0.02(  0.02%)
                                            0.0006  0.1123  0.0037 -0.0008  0.0001
                                           -0.2635 -0.0057 -0.0017 -0.0016  0.4353
                                            0.0045  0.0003  0.0019  0.8530 -0.0038
                                            0.0066  0.0003  0.0032  0.0013  0.0003
                                            0.0112 -0.0003  0.0002  0.0125 -0.0017
                                            0.0006 -0.0132  0.0024 -0.0002 -0.0093
                                            0.0018 -0.0004 -0.0057  0.0069 -0.0090
                                            0.0006  0.0084 -0.0022 -0.0026
   595. (0.01704) BD*( 1) C   1 - C  16  
                ( 46.42%)   0.6813* C   1 s( 37.72%)p 1.65( 62.26%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.6135 -0.0282 -0.0028  0.0003
                                           -0.6897 -0.0237 -0.0012  0.0027  0.2255
                                            0.0171  0.0042 -0.0006 -0.3082 -0.0140
                                           -0.0025  0.0021 -0.0011  0.0052  0.0013
                                           -0.0036 -0.0090 -0.0020  0.0025  0.0042
                                            0.0009  0.0020 -0.0074 -0.0011  0.0057
                                            0.0019  0.0008  0.0006 -0.0001 -0.0004
                                            0.0002  0.0014  0.0001  0.0010
                ( 53.58%)  -0.7320* C  16 s( 26.06%)p 2.83( 73.72%)d 0.01(  0.21%)
                                                  f 0.00(  0.00%)
                                           -0.0006 -0.5103 -0.0161 -0.0014 -0.0006
                                            0.7369 -0.0155  0.0011  0.0003 -0.2476
                                            0.0058 -0.0006  0.0002  0.3640 -0.0098
                                            0.0006  0.0001  0.0202  0.0001  0.0005
                                           -0.0274 -0.0026 -0.0001  0.0106  0.0007
                                            0.0000 -0.0269  0.0010 -0.0006  0.0087
                                            0.0021 -0.0002  0.0006 -0.0009 -0.0009
                                            0.0031 -0.0018 -0.0002 -0.0021
   596. (0.38439) BD*( 1) O   2 - O   6  
                ( 60.28%)   0.7764* O   2 s(  0.05%)p99.99( 99.56%)d 7.18(  0.38%)
                                                  f 0.21(  0.01%)
                                            0.0001  0.0166  0.0156 -0.0031  0.0003
                                            0.9000  0.0605 -0.0019  0.0004 -0.1549
                                           -0.0117  0.0006 -0.0009 -0.3972 -0.0067
                                           -0.0009 -0.0002 -0.0271 -0.0020  0.0006
                                            0.0413 -0.0113  0.0005  0.0175  0.0005
                                           -0.0002 -0.0290  0.0071 -0.0005  0.0003
                                           -0.0052  0.0003  0.0009 -0.0007  0.0055
                                            0.0019 -0.0038 -0.0079 -0.0007
                ( 39.72%)  -0.6303* O   6 s(  0.05%)p99.99( 99.49%)d 9.48(  0.46%)
                                                  f 0.22(  0.01%)
                                            0.0002  0.0169  0.0138 -0.0020  0.0000
                                           -0.6247 -0.0319  0.0021 -0.0006 -0.4146
                                           -0.0257  0.0013 -0.0004  0.6557  0.0318
                                            0.0042  0.0002 -0.0021  0.0069 -0.0008
                                            0.0445 -0.0103  0.0003  0.0135 -0.0073
                                            0.0004 -0.0091  0.0007 -0.0001 -0.0458
                                            0.0010  0.0004  0.0047  0.0004  0.0065
                                           -0.0007 -0.0026  0.0058  0.0007
   597. (0.01165) BD*( 1) N   3 - C   4  
                ( 38.60%)   0.6213* N   3 s( 33.70%)p 1.96( 66.17%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5805 -0.0073  0.0017 -0.0001
                                            0.7074 -0.0031 -0.0067 -0.0003 -0.1503
                                           -0.0211  0.0006 -0.0002  0.3717 -0.0001
                                           -0.0013  0.0004  0.0113 -0.0005  0.0007
                                           -0.0240 -0.0019  0.0007  0.0127 -0.0010
                                           -0.0005 -0.0138 -0.0039  0.0003  0.0105
                                           -0.0013 -0.0007 -0.0063 -0.0012 -0.0009
                                            0.0067 -0.0037  0.0038 -0.0015
                ( 61.40%)  -0.7836* C   4 s( 23.83%)p 3.19( 76.06%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.4867 -0.0387 -0.0001  0.0005
                                           -0.7220  0.0327  0.0053  0.0058  0.1492
                                           -0.0330 -0.0001 -0.0008 -0.4633  0.0140
                                           -0.0005  0.0034 -0.0015  0.0075  0.0002
                                           -0.0171 -0.0184  0.0017 -0.0015  0.0058
                                            0.0005 -0.0154 -0.0073 -0.0012 -0.0004
                                            0.0001  0.0013  0.0002  0.0000 -0.0020
                                           -0.0039  0.0040  0.0007 -0.0018
   598. (0.00668) BD*( 1) N   3 - H  10  
                ( 27.64%)   0.5258* N   3 s( 29.10%)p 2.43( 70.79%)d 0.00(  0.10%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5394  0.0053 -0.0012  0.0004
                                           -0.0991 -0.0033  0.0011 -0.0002  0.7599
                                           -0.0009  0.0003 -0.0012 -0.3473  0.0000
                                            0.0005  0.0005  0.0057  0.0006  0.0009
                                           -0.0067  0.0009  0.0007  0.0222  0.0037
                                            0.0000  0.0158  0.0062  0.0003  0.0087
                                            0.0012 -0.0008  0.0065 -0.0013 -0.0022
                                            0.0055  0.0026 -0.0013 -0.0036
                ( 72.36%)  -0.8506* H  10 s( 99.82%)p 0.00(  0.18%)d 0.00(  0.00%)
                                           -0.9991 -0.0023  0.0004 -0.0002 -0.0011
                                            0.0048 -0.0005  0.0376 -0.0046 -0.0048
                                           -0.0177  0.0022  0.0017 -0.0008 -0.0003
                                           -0.0024 -0.0035 -0.0004
   599. (0.03401) BD*( 1) C   4 - C   5  
                ( 49.99%)   0.7071* C   4 s( 26.87%)p 2.72( 72.99%)d 0.01(  0.14%)
                                                  f 0.00(  0.00%)
                                           -0.0003 -0.5183 -0.0051 -0.0001 -0.0003
                                            0.6097 -0.0070 -0.0007  0.0007 -0.3157
                                            0.0007 -0.0014  0.0001 -0.5084 -0.0018
                                           -0.0018 -0.0026  0.0177 -0.0015  0.0008
                                            0.0287  0.0014 -0.0005 -0.0125 -0.0033
                                            0.0008 -0.0087 -0.0001  0.0004 -0.0014
                                           -0.0027  0.0010 -0.0004 -0.0003 -0.0006
                                           -0.0034  0.0016 -0.0031  0.0013
                ( 50.01%)  -0.7072* C   5 s( 34.08%)p 1.93( 65.89%)d 0.00(  0.03%)
                                                  f 0.00(  0.00%)
                                           -0.0006 -0.5830 -0.0307 -0.0025 -0.0010
                                           -0.6205 -0.0256  0.0044  0.0017  0.3008
                                            0.0127 -0.0009  0.0009  0.4270  0.0133
                                           -0.0055  0.0001 -0.0031  0.0090  0.0005
                                           -0.0035  0.0110  0.0009 -0.0042 -0.0058
                                           -0.0009 -0.0001 -0.0046 -0.0002 -0.0003
                                            0.0054 -0.0012 -0.0012  0.0004  0.0007
                                            0.0000 -0.0017  0.0007  0.0009
   600. (0.00773) BD*( 1) C   4 - H   8  
                ( 37.11%)   0.6092* C   4 s( 23.81%)p 3.20( 76.08%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0002 -0.4876  0.0180  0.0001  0.0003
                                           -0.1920 -0.0058  0.0003  0.0004 -0.5772
                                           -0.0270 -0.0005 -0.0023  0.6244 -0.0105
                                            0.0040  0.0007 -0.0030 -0.0057  0.0012
                                            0.0044  0.0022  0.0002  0.0253  0.0056
                                           -0.0004  0.0149  0.0029 -0.0009  0.0062
                                           -0.0049 -0.0013 -0.0005 -0.0001 -0.0005
                                           -0.0050  0.0045 -0.0003 -0.0002
                ( 62.89%)  -0.7930* H   8 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9997 -0.0013  0.0000 -0.0005 -0.0008
                                           -0.0005  0.0025 -0.0213  0.0031  0.0030
                                            0.0054 -0.0135 -0.0008  0.0002 -0.0009
                                           -0.0017  0.0002 -0.0001
   601. (0.00521) BD*( 1) C   4 - H   9  
                ( 36.41%)   0.6034* C   4 s( 25.56%)p 2.91( 74.34%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5055 -0.0094  0.0003  0.0002
                                           -0.2576 -0.0180  0.0009  0.0022 -0.7366
                                           -0.0161 -0.0006 -0.0016 -0.3659  0.0068
                                            0.0007  0.0016  0.0164  0.0013  0.0004
                                            0.0081 -0.0001  0.0001  0.0145  0.0022
                                            0.0017 -0.0099 -0.0065 -0.0007 -0.0116
                                           -0.0015  0.0015  0.0005 -0.0001  0.0033
                                            0.0053 -0.0042  0.0026  0.0022
                ( 63.59%)  -0.7974* H   9 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0012  0.0004  0.0001 -0.0081
                                            0.0009  0.0016 -0.0164  0.0080  0.0020
                                           -0.0029  0.0100 -0.0007 -0.0011  0.0010
                                           -0.0015  0.0014  0.0016
   602. (0.01001) BD*( 1) C   5 - O   6  
                ( 64.25%)   0.8016* C   5 s( 31.70%)p 2.15( 68.17%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5622 -0.0302 -0.0010 -0.0024
                                            0.1402 -0.0080 -0.0009  0.0005  0.5998
                                           -0.0288 -0.0038  0.0022  0.5477 -0.0355
                                           -0.0082  0.0008 -0.0035  0.0037  0.0014
                                           -0.0053  0.0018  0.0019 -0.0193  0.0210
                                            0.0016  0.0130 -0.0066 -0.0023 -0.0079
                                            0.0042 -0.0002 -0.0033  0.0017  0.0067
                                           -0.0062  0.0051 -0.0050 -0.0013
                ( 35.75%)  -0.5979* O   6 s( 35.53%)p 1.80( 64.01%)d 0.01(  0.45%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.5960 -0.0013 -0.0059 -0.0001
                                           -0.1473  0.0043  0.0002 -0.0006 -0.5842
                                            0.0142  0.0002 -0.0002 -0.5260  0.0129
                                           -0.0061  0.0025  0.0113  0.0055 -0.0003
                                            0.0137  0.0036  0.0004  0.0557  0.0119
                                            0.0001 -0.0229 -0.0082 -0.0001  0.0159
                                           -0.0002  0.0003  0.0028 -0.0020 -0.0062
                                            0.0082 -0.0049  0.0035  0.0038
   603. (0.04371) BD*( 1) C   5 - N   7  
                ( 62.15%)   0.7883* C   5 s( 30.38%)p 2.29( 69.52%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5511 -0.0111 -0.0026  0.0005
                                           -0.7631  0.0259  0.0023  0.0099 -0.0339
                                            0.0167  0.0066  0.0032 -0.3326 -0.0022
                                           -0.0038 -0.0026 -0.0099 -0.0043  0.0030
                                           -0.0162  0.0040  0.0005 -0.0010  0.0033
                                           -0.0014 -0.0150  0.0089  0.0009  0.0119
                                            0.0028 -0.0012  0.0018  0.0022 -0.0023
                                           -0.0034 -0.0037 -0.0015 -0.0035
                ( 37.85%)  -0.6153* N   7 s( 32.53%)p 2.07( 67.27%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.5703  0.0025 -0.0014  0.0001
                                            0.6817 -0.0064 -0.0059 -0.0009  0.4493
                                            0.0011  0.0011  0.0017 -0.0778 -0.0007
                                           -0.0021  0.0011  0.0311  0.0000  0.0001
                                            0.0037  0.0007  0.0003  0.0071  0.0022
                                           -0.0021  0.0217  0.0044 -0.0011 -0.0181
                                           -0.0028  0.0007 -0.0019 -0.0057 -0.0044
                                           -0.0009  0.0050  0.0024  0.0061
   604. (0.16475) BD*( 2) C   5 - N   7  
                ( 68.52%)   0.8278* C   5 s(  3.81%)p25.21( 96.02%)d 0.04(  0.15%)
                                                  f 0.00(  0.02%)
                                            0.0010 -0.1951  0.0056  0.0009 -0.0017
                                            0.1041 -0.0051  0.0016 -0.0038  0.7382
                                            0.0145  0.0142  0.0051 -0.6352 -0.0144
                                           -0.0124 -0.0037  0.0181 -0.0113  0.0026
                                           -0.0209  0.0169 -0.0033 -0.0011  0.0066
                                           -0.0004  0.0017  0.0085 -0.0014  0.0040
                                            0.0142  0.0001 -0.0022 -0.0021 -0.0089
                                           -0.0060 -0.0012 -0.0041  0.0033
                ( 31.48%)  -0.5611* N   7 s(  4.16%)p23.00( 95.70%)d 0.03(  0.12%)
                                                  f 0.00(  0.02%)
                                           -0.0003 -0.2039 -0.0051 -0.0015 -0.0002
                                           -0.2827  0.0018  0.0011  0.0001  0.5583
                                           -0.0030  0.0068 -0.0003 -0.7518 -0.0040
                                           -0.0052 -0.0012  0.0072 -0.0005  0.0002
                                           -0.0268  0.0036 -0.0009 -0.0112  0.0007
                                            0.0008 -0.0145 -0.0011  0.0000  0.0074
                                           -0.0002 -0.0004  0.0012 -0.0007 -0.0080
                                           -0.0093 -0.0046 -0.0047  0.0021
   605. (0.00688) BD*( 1) N   7 - H  11  
                ( 28.14%)   0.5304* N   7 s( 27.90%)p 2.58( 71.97%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5281 -0.0086  0.0006 -0.0005
                                           -0.0962  0.0153 -0.0018  0.0001 -0.6219
                                            0.0000  0.0012  0.0012 -0.5687 -0.0038
                                            0.0020  0.0017 -0.0030  0.0033 -0.0004
                                           -0.0040  0.0037 -0.0005  0.0299  0.0041
                                           -0.0004 -0.0104 -0.0037 -0.0010  0.0110
                                            0.0002  0.0006  0.0060 -0.0008 -0.0057
                                            0.0045 -0.0027  0.0025 -0.0012
                ( 71.86%)  -0.8477* H  11 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                            0.9992  0.0024 -0.0005  0.0000 -0.0009
                                            0.0000  0.0022 -0.0261  0.0042  0.0038
                                           -0.0282  0.0052  0.0033 -0.0014 -0.0016
                                           -0.0026  0.0030 -0.0014
   606. (0.00476) BD*( 1) N   7 - C  12  
                ( 34.58%)   0.5880* N   7 s( 35.24%)p 1.83( 64.67%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5936 -0.0080 -0.0002 -0.0003
                                            0.6665 -0.0137 -0.0037  0.0019 -0.3135
                                           -0.0148  0.0041 -0.0007 -0.3219 -0.0129
                                            0.0017 -0.0012  0.0134  0.0033 -0.0003
                                            0.0072  0.0039 -0.0003 -0.0177  0.0018
                                            0.0010 -0.0068 -0.0017  0.0006  0.0124
                                           -0.0008 -0.0005  0.0046 -0.0021 -0.0003
                                           -0.0019  0.0048  0.0026 -0.0045
                ( 65.42%)  -0.8088* C  12 s( 22.29%)p 3.48( 77.52%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.4702 -0.0416 -0.0011  0.0003
                                           -0.7340  0.0353 -0.0029  0.0060  0.3764
                                           -0.0346 -0.0011 -0.0012  0.3029 -0.0220
                                            0.0009 -0.0020  0.0234  0.0091 -0.0005
                                            0.0202  0.0071 -0.0012 -0.0108 -0.0040
                                            0.0008 -0.0210 -0.0047  0.0014  0.0152
                                            0.0036 -0.0009 -0.0032 -0.0003 -0.0007
                                           -0.0004 -0.0002 -0.0004  0.0032
   607. (0.00131) BD*( 1) C  12 - H  13  
                ( 37.56%)   0.6129* C  12 s( 25.54%)p 2.91( 74.31%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5054  0.0048 -0.0008 -0.0002
                                            0.6698  0.0019  0.0003 -0.0008  0.4870
                                            0.0154 -0.0012  0.0009  0.2384  0.0108
                                           -0.0009  0.0005 -0.0283  0.0013 -0.0007
                                           -0.0149  0.0003  0.0000 -0.0158  0.0025
                                            0.0008 -0.0014  0.0019 -0.0021  0.0119
                                           -0.0019  0.0006 -0.0048 -0.0007 -0.0010
                                            0.0003  0.0024 -0.0032  0.0049
                ( 62.44%)  -0.7902* H  13 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                           -0.9996  0.0000 -0.0002 -0.0002  0.0125
                                           -0.0088  0.0004  0.0191 -0.0014 -0.0013
                                            0.0122  0.0006 -0.0009  0.0033  0.0017
                                            0.0015  0.0001 -0.0014
   608. (0.00299) BD*( 1) C  12 - H  14  
                ( 37.49%)   0.6123* C  12 s( 25.87%)p 2.86( 73.99%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5086  0.0091  0.0009  0.0000
                                           -0.0501 -0.0176  0.0026 -0.0012 -0.0386
                                            0.0044  0.0002  0.0009 -0.8576 -0.0079
                                           -0.0007 -0.0016  0.0004 -0.0019  0.0002
                                           -0.0110 -0.0004  0.0015 -0.0005  0.0013
                                           -0.0005 -0.0019  0.0010  0.0005 -0.0342
                                            0.0018 -0.0004 -0.0070 -0.0021  0.0000
                                           -0.0004 -0.0008 -0.0006  0.0021
                ( 62.51%)  -0.7906* H  14 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9997 -0.0008  0.0001  0.0000 -0.0086
                                           -0.0036  0.0015  0.0004  0.0011 -0.0004
                                           -0.0220  0.0087  0.0011 -0.0001  0.0008
                                           -0.0003  0.0000  0.0038
   609. (0.00395) BD*( 1) C  12 - H  15  
                ( 38.21%)   0.6181* C  12 s( 26.45%)p 2.78( 73.40%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0000 -0.5142  0.0086  0.0005  0.0000
                                            0.0634 -0.0183  0.0026  0.0001 -0.7850
                                           -0.0057  0.0004 -0.0014  0.3365  0.0097
                                           -0.0009  0.0022 -0.0017 -0.0011  0.0014
                                            0.0021 -0.0018 -0.0006  0.0258 -0.0016
                                           -0.0004  0.0254 -0.0015  0.0007  0.0079
                                           -0.0020  0.0006 -0.0043 -0.0001 -0.0003
                                           -0.0036 -0.0004 -0.0001  0.0048
                ( 61.79%)  -0.7861* H  15 s( 99.91%)p 0.00(  0.08%)d 0.00(  0.00%)
                                           -0.9996 -0.0002 -0.0002  0.0001 -0.0083
                                           -0.0046  0.0014 -0.0225  0.0093  0.0005
                                            0.0126 -0.0026 -0.0009 -0.0004  0.0001
                                           -0.0030 -0.0030 -0.0006
   610. (0.00216) BD*( 1) C  16 - H  17  
                ( 36.26%)   0.6022* C  16 s( 24.38%)p 3.10( 75.48%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4938  0.0047  0.0004  0.0003
                                           -0.6259  0.0079  0.0012  0.0002  0.0351
                                           -0.0055 -0.0003  0.0008  0.6013  0.0157
                                            0.0018  0.0003  0.0001  0.0000 -0.0002
                                            0.0261  0.0052  0.0008  0.0027 -0.0005
                                           -0.0010 -0.0122  0.0004 -0.0011 -0.0208
                                            0.0007  0.0017 -0.0006 -0.0026 -0.0016
                                            0.0062 -0.0019 -0.0008 -0.0007
                ( 63.74%)  -0.7984* H  17 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0003 -0.0003 -0.0001 -0.0096
                                            0.0054  0.0013 -0.0013 -0.0012 -0.0001
                                            0.0190  0.0011 -0.0015 -0.0004 -0.0032
                                            0.0000  0.0020  0.0008
   611. (0.00189) BD*( 1) C  16 - H  18  
                ( 36.64%)   0.6053* C  16 s( 24.33%)p 3.10( 75.53%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4933  0.0037  0.0008  0.0003
                                           -0.2306  0.0126  0.0023  0.0003 -0.5727
                                           -0.0136 -0.0002  0.0004 -0.6114  0.0013
                                            0.0004 -0.0009 -0.0012 -0.0023 -0.0020
                                           -0.0049 -0.0001 -0.0009 -0.0314 -0.0013
                                           -0.0005  0.0170  0.0025 -0.0011 -0.0014
                                           -0.0027 -0.0008  0.0007 -0.0031 -0.0023
                                            0.0052 -0.0032  0.0007 -0.0010
                ( 63.36%)  -0.7960* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0002 -0.0002 -0.0001  0.0030
                                            0.0051  0.0008 -0.0180 -0.0004  0.0014
                                           -0.0122  0.0025  0.0018  0.0007  0.0014
                                            0.0030 -0.0010  0.0008
   612. (0.00155) BD*( 1) C  16 - H  19  
                ( 37.66%)   0.6137* C  16 s( 25.21%)p 2.96( 74.64%)d 0.01(  0.15%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5021 -0.0031  0.0000 -0.0001
                                           -0.0936 -0.0211  0.0007  0.0001 -0.7793
                                           -0.0048  0.0013  0.0006  0.3602 -0.0066
                                            0.0002  0.0000  0.0195  0.0005 -0.0026
                                           -0.0041 -0.0024  0.0005 -0.0197  0.0001
                                           -0.0017 -0.0196 -0.0024 -0.0020 -0.0160
                                            0.0020  0.0007 -0.0014  0.0017  0.0013
                                           -0.0061  0.0020  0.0003  0.0031
                ( 62.34%)  -0.7895* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0001  0.0004 -0.0001 -0.0149
                                           -0.0041  0.0012 -0.0173  0.0072  0.0025
                                            0.0030 -0.0050 -0.0009 -0.0004 -0.0001
                                            0.0029  0.0023  0.0011


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) C   1 - O   2   113.1   95.4   112.3   99.4   3.7     65.3  270.7   4.6
     2. BD (   1) C   1 - N   3    92.1  221.2   106.1  224.8  14.5     99.0   35.8  12.3
     3. BD (   2) C   1 - N   3    92.1  221.2    29.8  152.6  81.4     31.2  121.7  83.3
     4. BD (   1) C   1 - C  16    64.0  339.9    66.8  340.9   3.0    115.0  161.5   1.8
     5. BD (   1) O   2 - O   6    65.3  184.4   112.6  350.1 166.8     48.7  213.8 150.4
     6. BD (   1) N   3 - C   4   120.1  167.7   117.3  166.2   3.1     57.0  350.3   3.6
     8. BD (   1) C   4 - C   5    56.6  150.7    52.9  152.3   3.9    121.4  333.9   3.3
     9. BD (   1) C   4 - H   8   134.9   74.8   134.1   72.0   2.2      --     --    --
    10. BD (   1) C   4 - H   9   115.9  249.7   114.0  250.1   2.0      --     --    --
    11. BD (   1) C   5 - O   6    49.1   75.2    49.2   77.0   1.4      --     --    --
    12. BD (   1) C   5 - N   7   100.4  200.0   115.2  180.6  23.6     95.6   34.1  21.3
    13. BD (   2) C   5 - N   7   100.4  200.0    49.5  262.9  77.1     39.5  296.5  77.9
    14. BD (   1) N   7 - H  11   133.2  261.1   132.3  262.4   1.3      --     --    --
    15. BD (   1) N   7 - C  12    68.9  152.8    65.3  153.5   3.7    109.9  334.0   1.6
    16. BD (   1) C  12 - H  13   105.3  215.5   106.5  216.8   1.8      --     --    --
    17. BD (   1) C  12 - H  14     3.4   47.6     4.9   26.5   2.1      --     --    --
    18. BD (   1) C  12 - H  15   112.4   96.6   113.7   93.4   3.2      --     --    --
    19. BD (   1) C  16 - H  17   133.1  357.4   135.1  357.2   2.0      --     --    --
    20. BD (   1) C  16 - H  18    46.1   67.8    45.6   69.8   1.5      --     --    --
    21. BD (   1) C  16 - H  19    64.9  264.9    65.9  261.7   3.1      --     --    --
    40. LP (   1) O   2             --     --    108.5   91.6   --       --     --    --
    41. LP (   2) O   2             --     --    146.1  218.3   --       --     --    --
    42. LP (   1) O   6             --     --     52.2   73.6   --       --     --    --
    43. LP (   2) O   6             --     --     67.4  324.6   --       --     --    --
   594. BD*(   2) C   1 - N   3    92.1  221.2    29.8  152.6  81.4     31.2  121.7  83.3
   596. BD*(   1) O   2 - O   6    65.3  184.4   112.6  350.1 166.8     48.7  213.8 150.4
   604. BD*(   2) C   5 - N   7   100.4  200.0    49.5  262.9  77.1     39.5  296.5  77.9


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.25 kcal/mol
    (Intermolecular threshold: 0.03 kcal/mol)
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) C   1 - O   2        / 53. RY*(   1) C   1                    0.68    2.15    0.048
   1. BD (   1) C   1 - O   2        /444. RY*(   1) C  16                    0.31    2.25    0.033
   1. BD (   1) C   1 - O   2        /595. BD*(   1) C   1 - C  16            0.35    1.42    0.028
   1. BD (   1) C   1 - O   2        /598. BD*(   1) N   3 - H  10            0.74    1.44    0.041
   2. BD (   1) C   1 - N   3        /155. RY*(   1) C   4                    0.57    1.96    0.042
   2. BD (   1) C   1 - N   3        /156. RY*(   2) C   4                    0.42    1.70    0.034
   2. BD (   1) C   1 - N   3        /444. RY*(   1) C  16                    0.48    2.05    0.040
   2. BD (   1) C   1 - N   3        /594. BD*(   2) C   1 - N   3            0.44    0.80    0.026
   2. BD (   1) C   1 - N   3        /597. BD*(   1) N   3 - C   4            0.32    1.15    0.024
   3. BD (   2) C   1 - N   3        / 88. RY*(   2) O   2                    0.30    1.15    0.025
   3. BD (   2) C   1 - N   3        /158. RY*(   4) C   4                    0.30    1.83    0.032
   3. BD (   2) C   1 - N   3        /596. BD*(   1) O   2 - O   6            9.08    0.12    0.048
   3. BD (   2) C   1 - N   3        /599. BD*(   1) C   4 - C   5            2.24    0.69    0.053
   3. BD (   2) C   1 - N   3        /600. BD*(   1) C   4 - H   8            0.29    0.74    0.020
   3. BD (   2) C   1 - N   3        /601. BD*(   1) C   4 - H   9            0.69    0.76    0.031
   3. BD (   2) C   1 - N   3        /610. BD*(   1) C  16 - H  17            0.70    0.82    0.033
   3. BD (   2) C   1 - N   3        /611. BD*(   1) C  16 - H  18            0.44    0.82    0.026
   4. BD (   1) C   1 - C  16        / 87. RY*(   1) O   2                    0.55    1.34    0.035
   4. BD (   1) C   1 - C  16        /121. RY*(   1) N   3                    0.32    1.62    0.029
   4. BD (   1) C   1 - C  16        /122. RY*(   2) N   3                    0.33    1.77    0.031
   4. BD (   1) C   1 - C  16        /592. BD*(   1) C   1 - O   2            0.31    1.13    0.024
   4. BD (   1) C   1 - C  16        /596. BD*(   1) O   2 - O   6            1.94    0.39    0.043
   4. BD (   1) C   1 - C  16        /597. BD*(   1) N   3 - C   4            2.09    0.95    0.057
   5. BD (   1) O   2 - O   6        / 56. RY*(   4) C   1                    0.42    2.36    0.043
   5. BD (   1) O   2 - O   6        /189. RY*(   1) C   5                    0.32    1.41    0.029
   5. BD (   1) O   2 - O   6        /192. RY*(   4) C   5                    0.37    2.40    0.041
   5. BD (   1) O   2 - O   6        /593. BD*(   1) C   1 - N   3            1.10    0.70    0.037
   5. BD (   1) O   2 - O   6        /594. BD*(   2) C   1 - N   3           12.63    0.24    0.072
   5. BD (   1) O   2 - O   6        /595. BD*(   1) C   1 - C  16            1.62    0.66    0.045
   5. BD (   1) O   2 - O   6        /596. BD*(   1) O   2 - O   6            0.55    0.04    0.006
   5. BD (   1) O   2 - O   6        /599. BD*(   1) C   4 - C   5            2.26    0.61    0.050
   5. BD (   1) O   2 - O   6        /603. BD*(   1) C   5 - N   7            1.14    0.70    0.038
   5. BD (   1) O   2 - O   6        /604. BD*(   2) C   5 - N   7           16.78    0.28    0.087
   6. BD (   1) N   3 - C   4        / 53. RY*(   1) C   1                    0.94    1.89    0.053
   6. BD (   1) N   3 - C   4        /189. RY*(   1) C   5                    0.26    1.91    0.028
   6. BD (   1) N   3 - C   4        /593. BD*(   1) C   1 - N   3            0.31    1.20    0.025
   6. BD (   1) N   3 - C   4        /595. BD*(   1) C   1 - C  16            1.01    1.16    0.043
   6. BD (   1) N   3 - C   4        /603. BD*(   1) C   5 - N   7            0.70    1.20    0.037
   7. BD (   1) N   3 - H  10        / 55. RY*(   3) C   1                    1.00    2.21    0.059
   7. BD (   1) N   3 - H  10        /155. RY*(   1) C   4                    0.65    1.81    0.043
   7. BD (   1) N   3 - H  10        /592. BD*(   1) C   1 - O   2            2.27    1.18    0.065
   7. BD (   1) N   3 - H  10        /600. BD*(   1) C   4 - H   8            0.46    1.06    0.028
   7. BD (   1) N   3 - H  10        /601. BD*(   1) C   4 - H   9            0.31    1.07    0.023
   8. BD (   1) C   4 - C   5        /121. RY*(   1) N   3                    0.38    1.64    0.032
   8. BD (   1) C   4 - C   5        /223. RY*(   1) O   6                    0.49    1.38    0.034
   8. BD (   1) C   4 - C   5        /257. RY*(   1) N   7                    0.37    1.63    0.031
   8. BD (   1) C   4 - C   5        /258. RY*(   2) N   7                    0.36    1.73    0.032
   8. BD (   1) C   4 - C   5        /593. BD*(   1) C   1 - N   3            0.46    1.08    0.028
   8. BD (   1) C   4 - C   5        /594. BD*(   2) C   1 - N   3            0.43    0.62    0.022
   8. BD (   1) C   4 - C   5        /596. BD*(   1) O   2 - O   6            0.90    0.42    0.030
   8. BD (   1) C   4 - C   5        /606. BD*(   1) N   7 - C  12            1.93    1.00    0.057
   9. BD (   1) C   4 - H   8        /594. BD*(   2) C   1 - N   3            0.28    0.49    0.016
   9. BD (   1) C   4 - H   8        /598. BD*(   1) N   3 - H  10            1.39    0.94    0.046
   9. BD (   1) C   4 - H   8        /604. BD*(   2) C   5 - N   7            3.23    0.53    0.056
  10. BD (   1) C   4 - H   9        /593. BD*(   1) C   1 - N   3            1.14    0.95    0.042
  10. BD (   1) C   4 - H   9        /594. BD*(   2) C   1 - N   3            1.16    0.50    0.033
  10. BD (   1) C   4 - H   9        /602. BD*(   1) C   5 - O   6            2.38    1.00    0.062
  10. BD (   1) C   4 - H   9        /604. BD*(   2) C   5 - N   7            0.48    0.53    0.022
  11. BD (   1) C   5 - O   6        /155. RY*(   1) C   4                    0.36    2.14    0.035
  11. BD (   1) C   5 - O   6        /189. RY*(   1) C   5                    0.74    2.14    0.050
  11. BD (   1) C   5 - O   6        /603. BD*(   1) C   5 - N   7            0.38    1.44    0.030
  11. BD (   1) C   5 - O   6        /605. BD*(   1) N   7 - H  11            0.75    1.42    0.041
  12. BD (   1) C   5 - N   7        /155. RY*(   1) C   4                    0.37    1.95    0.034
  12. BD (   1) C   5 - N   7        /359. RY*(   1) C  12                    0.39    2.06    0.036
  12. BD (   1) C   5 - N   7        /361. RY*(   3) C  12                    0.47    2.08    0.040
  12. BD (   1) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.58    1.14    0.032
  12. BD (   1) C   5 - N   7        /599. BD*(   1) C   4 - C   5            0.27    1.15    0.023
  12. BD (   1) C   5 - N   7        /604. BD*(   2) C   5 - N   7            0.33    0.82    0.023
  12. BD (   1) C   5 - N   7        /606. BD*(   1) N   7 - C  12            0.26    1.16    0.022
  13. BD (   2) C   5 - N   7        /360. RY*(   2) C  12                    0.58    1.66    0.040
  13. BD (   2) C   5 - N   7        /596. BD*(   1) O   2 - O   6            3.74    0.16    0.037
  13. BD (   2) C   5 - N   7        /597. BD*(   1) N   3 - C   4            0.49    0.72    0.024
  13. BD (   2) C   5 - N   7        /600. BD*(   1) C   4 - H   8            0.75    0.78    0.031
  13. BD (   2) C   5 - N   7        /603. BD*(   1) C   5 - N   7            0.34    0.83    0.021
  13. BD (   2) C   5 - N   7        /604. BD*(   2) C   5 - N   7            0.48    0.40    0.018
  13. BD (   2) C   5 - N   7        /608. BD*(   1) C  12 - H  14            0.83    0.85    0.035
  13. BD (   2) C   5 - N   7        /609. BD*(   1) C  12 - H  15            1.00    0.85    0.038
  14. BD (   1) N   7 - H  11        /190. RY*(   2) C   5                    1.01    2.18    0.059
  14. BD (   1) N   7 - H  11        /191. RY*(   3) C   5                    0.30    2.68    0.036
  14. BD (   1) N   7 - H  11        /359. RY*(   1) C  12                    0.50    1.90    0.039
  14. BD (   1) N   7 - H  11        /602. BD*(   1) C   5 - O   6            2.99    1.13    0.073
  14. BD (   1) N   7 - H  11        /607. BD*(   1) C  12 - H  13            0.33    1.12    0.024
  15. BD (   1) N   7 - C  12        /189. RY*(   1) C   5                    0.74    1.86    0.047
  15. BD (   1) N   7 - C  12        /193. RY*(   5) C   5                    0.31    2.59    0.036
  15. BD (   1) N   7 - C  12        /599. BD*(   1) C   4 - C   5            1.47    1.06    0.051
  15. BD (   1) N   7 - C  12        /603. BD*(   1) C   5 - N   7            0.57    1.16    0.033
  16. BD (   1) C  12 - H  13        /603. BD*(   1) C   5 - N   7            1.97    0.89    0.054
  16. BD (   1) C  12 - H  13        /604. BD*(   2) C   5 - N   7            0.28    0.47    0.016
  16. BD (   1) C  12 - H  13        /605. BD*(   1) N   7 - H  11            0.30    0.88    0.021
  17. BD (   1) C  12 - H  14        /604. BD*(   2) C   5 - N   7            0.65    0.47    0.024
  17. BD (   1) C  12 - H  14        /605. BD*(   1) N   7 - H  11            0.93    0.88    0.036
  18. BD (   1) C  12 - H  15        /604. BD*(   2) C   5 - N   7            1.63    0.47    0.038
  18. BD (   1) C  12 - H  15        /605. BD*(   1) N   7 - H  11            0.35    0.89    0.022
  19. BD (   1) C  16 - H  17        /593. BD*(   1) C   1 - N   3            0.33    0.88    0.022
  19. BD (   1) C  16 - H  17        /594. BD*(   2) C   1 - N   3            3.48    0.43    0.053
  20. BD (   1) C  16 - H  18        /593. BD*(   1) C   1 - N   3            1.54    0.88    0.047
  20. BD (   1) C  16 - H  18        /594. BD*(   2) C   1 - N   3            1.72    0.43    0.038
  21. BD (   1) C  16 - H  19        /592. BD*(   1) C   1 - O   2            2.87    0.97    0.067
  21. BD (   1) C  16 - H  19        /593. BD*(   1) C   1 - N   3            0.32    0.89    0.022
  22. CR (   1) C   1                /124. RY*(   4) N   3                    0.27   11.82    0.071
  22. CR (   1) C   1                /597. BD*(   1) N   3 - C   4            0.52   10.50    0.094
  23. CR (   1) O   2                / 53. RY*(   1) C   1                    2.69   20.02    0.294
  24. CR (   1) N   3                / 54. RY*(   2) C   1                    0.78   16.19    0.142
  24. CR (   1) N   3                / 55. RY*(   3) C   1                    0.43   15.75    0.104
  24. CR (   1) N   3                /158. RY*(   4) C   4                    0.47   15.68    0.108
  24. CR (   1) N   3                /327. RY*(   3) H  10                    0.41   16.14    0.103
  25. CR (   1) C   4                /190. RY*(   2) C   5                    0.39   11.62    0.085
  25. CR (   1) C   4                /291. RY*(   1) H   8                    0.30   11.80    0.075
  25. CR (   1) C   4                /308. RY*(   1) H   9                    0.29   11.46    0.072
  25. CR (   1) C   4                /593. BD*(   1) C   1 - N   3            0.30   10.52    0.072
  25. CR (   1) C   4                /602. BD*(   1) C   5 - O   6            0.26   10.57    0.066
  26. CR (   1) C   5                /160. RY*(   6) C   4                    0.37   11.44    0.082
  26. CR (   1) C   5                /606. BD*(   1) N   7 - C  12            0.52   10.52    0.094
  27. CR (   1) O   6                /189. RY*(   1) C   5                    2.53   20.04    0.285
  28. CR (   1) N   7                /189. RY*(   1) C   5                    0.37   15.33    0.096
  28. CR (   1) N   7                /190. RY*(   2) C   5                    1.19   15.71    0.173
  28. CR (   1) N   7                /344. RY*(   3) H  11                    0.39   16.02    0.100
  28. CR (   1) N   7                /361. RY*(   3) C  12                    0.64   15.45    0.126
  28. CR (   1) N   7                /602. BD*(   1) C   5 - O   6            0.27   14.66    0.080
  29. CR (   1) C  12                /394. RY*(   2) H  13                    0.29   11.78    0.073
  29. CR (   1) C  12                /410. RY*(   1) H  14                    0.26   11.26    0.068
  29. CR (   1) C  12                /603. BD*(   1) C   5 - N   7            0.31   10.45    0.073
  29. CR (   1) C  12                /606. BD*(   1) N   7 - C  12            0.38   10.36    0.080
  30. CR (   1) C  16                / 55. RY*(   3) C   1                    0.30   11.52    0.075
  30. CR (   1) C  16                /478. RY*(   1) H  17                    0.39   11.39    0.084
  30. CR (   1) C  16                /495. RY*(   1) H  18                    0.35   11.58    0.081
  30. CR (   1) C  16                /592. BD*(   1) C   1 - O   2            0.31   10.49    0.072
  40. LP (   1) O   2                / 53. RY*(   1) C   1                    7.31    1.86    0.148
  40. LP (   1) O   2                /593. BD*(   1) C   1 - N   3            0.89    1.17    0.041
  40. LP (   1) O   2                /595. BD*(   1) C   1 - C  16            0.53    1.13    0.031
  41. LP (   2) O   2                / 54. RY*(   2) C   1                    1.24    2.27    0.072
  41. LP (   2) O   2                / 55. RY*(   3) C   1                    0.58    1.83    0.044
  41. LP (   2) O   2                / 60. RY*(   8) C   1                    0.26    1.63    0.028
  41. LP (   2) O   2                /593. BD*(   1) C   1 - N   3            6.91    0.71    0.093
  41. LP (   2) O   2                /594. BD*(   2) C   1 - N   3           17.20    0.26    0.087
  41. LP (   2) O   2                /595. BD*(   1) C   1 - C  16            3.16    0.68    0.062
  41. LP (   2) O   2                /596. BD*(   1) O   2 - O   6            0.30    0.05    0.006
  42. LP (   1) O   6                /189. RY*(   1) C   5                    7.30    1.89    0.149
  42. LP (   1) O   6                /599. BD*(   1) C   4 - C   5            0.87    1.09    0.039
  42. LP (   1) O   6                /603. BD*(   1) C   5 - N   7            0.62    1.19    0.035
  43. LP (   2) O   6                /190. RY*(   2) C   5                    0.46    1.81    0.039
  43. LP (   2) O   6                /191. RY*(   3) C   5                    1.31    2.31    0.074
  43. LP (   2) O   6                /596. BD*(   1) O   2 - O   6            0.67    0.05    0.009
  43. LP (   2) O   6                /599. BD*(   1) C   4 - C   5            3.28    0.63    0.060
  43. LP (   2) O   6                /603. BD*(   1) C   5 - N   7            7.97    0.72    0.100
  43. LP (   2) O   6                /604. BD*(   2) C   5 - N   7           10.93    0.29    0.073
 593. BD*(   1) C   1 - N   3        / 54. RY*(   2) C   1                    0.66    1.55    0.197
 593. BD*(   1) C   1 - N   3        /124. RY*(   4) N   3                    0.55    1.22    0.165
 593. BD*(   1) C   1 - N   3        /592. BD*(   1) C   1 - O   2            0.37    0.08    0.030
 593. BD*(   1) C   1 - N   3        /611. BD*(   1) C  16 - H  18            0.69    0.04    0.031
 593. BD*(   1) C   1 - N   3        /612. BD*(   1) C  16 - H  19            2.48    0.03    0.053
 594. BD*(   2) C   1 - N   3        / 56. RY*(   4) C   1                    0.26    2.12    0.068
 594. BD*(   2) C   1 - N   3        / 60. RY*(   8) C   1                    0.26    1.37    0.055
 594. BD*(   2) C   1 - N   3        /593. BD*(   1) C   1 - N   3            2.07    0.45    0.081
 594. BD*(   2) C   1 - N   3        /599. BD*(   1) C   4 - C   5            0.56    0.37    0.038
 594. BD*(   2) C   1 - N   3        /604. BD*(   2) C   5 - N   7            0.43    0.03    0.008
 594. BD*(   2) C   1 - N   3        /610. BD*(   1) C  16 - H  17            0.63    0.49    0.051
 594. BD*(   2) C   1 - N   3        /611. BD*(   1) C  16 - H  18            0.30    0.49    0.035
 596. BD*(   1) O   2 - O   6        / 56. RY*(   4) C   1                    0.29    2.33    0.053
 596. BD*(   1) O   2 - O   6        /593. BD*(   1) C   1 - N   3            0.79    0.66    0.044
 596. BD*(   1) O   2 - O   6        /594. BD*(   2) C   1 - N   3           11.72    0.21    0.082
 596. BD*(   1) O   2 - O   6        /595. BD*(   1) C   1 - C  16            0.93    0.63    0.048
 596. BD*(   1) O   2 - O   6        /599. BD*(   1) C   4 - C   5            0.91    0.58    0.045
 596. BD*(   1) O   2 - O   6        /603. BD*(   1) C   5 - N   7            0.27    0.67    0.026
 596. BD*(   1) O   2 - O   6        /604. BD*(   2) C   5 - N   7            6.22    0.24    0.066
 599. BD*(   1) C   4 - C   5        /160. RY*(   6) C   4                    0.41    0.92    0.133
 599. BD*(   1) C   4 - C   5        /600. BD*(   1) C   4 - H   8            0.60    0.05    0.033
 599. BD*(   1) C   4 - C   5        /605. BD*(   1) N   7 - H  11            0.90    0.08    0.054
 603. BD*(   1) C   5 - N   7        /190. RY*(   2) C   5                    0.66    1.09    0.157
 603. BD*(   1) C   5 - N   7        /259. RY*(   3) N   7                    0.37    1.48    0.141
 603. BD*(   1) C   5 - N   7        /261. RY*(   5) N   7                    0.74    1.42    0.196
 603. BD*(   1) C   5 - N   7        /602. BD*(   1) C   5 - O   6            0.91    0.04    0.032
 603. BD*(   1) C   5 - N   7        /607. BD*(   1) C  12 - H  13            0.85    0.03    0.031
 603. BD*(   1) C   5 - N   7        /609. BD*(   1) C  12 - H  15            1.43    0.02    0.029
 604. BD*(   2) C   5 - N   7        /192. RY*(   4) C   5                    0.29    2.12    0.077
 604. BD*(   2) C   5 - N   7        /258. RY*(   2) N   7                    0.28    1.07    0.053
 604. BD*(   2) C   5 - N   7        /600. BD*(   1) C   4 - H   8            0.60    0.38    0.046
 604. BD*(   2) C   5 - N   7        /601. BD*(   1) C   4 - H   9            0.33    0.40    0.035
 604. BD*(   2) C   5 - N   7        /603. BD*(   1) C   5 - N   7            6.61    0.43    0.147
 604. BD*(   2) C   5 - N   7        /606. BD*(   1) N   7 - C  12            0.26    0.34    0.029
 604. BD*(   2) C   5 - N   7        /608. BD*(   1) C  12 - H  14            0.36    0.45    0.039
 604. BD*(   2) C   5 - N   7        /609. BD*(   1) C  12 - H  15            0.25    0.45    0.033

 from unit  1 to unit  2
   1. BD (   1) C   1 - O   2        / 49. LP*(   6)Cu  20                    0.05    1.03    0.010
   1. BD (   1) C   1 - O   2        / 50. LP*(   7)Cu  20                    0.10    1.23    0.014
   1. BD (   1) C   1 - O   2        /529. RY*(   1)Cu  20                    0.04    1.75    0.011
   1. BD (   1) C   1 - O   2        /530. RY*(   2)Cu  20                    0.05    1.79    0.012
   1. BD (   1) C   1 - O   2        /532. RY*(   4)Cu  20                    0.07    2.17    0.015
   2. BD (   1) C   1 - N   3        / 49. LP*(   6)Cu  20                    0.10    0.83    0.012
   2. BD (   1) C   1 - N   3        / 50. LP*(   7)Cu  20                    0.11    1.03    0.014
   4. BD (   1) C   1 - C  16        / 49. LP*(   6)Cu  20                    0.26    0.63    0.016
   4. BD (   1) C   1 - C  16        / 50. LP*(   7)Cu  20                    0.10    0.82    0.011
   4. BD (   1) C   1 - C  16        / 51. LP*(   8)Cu  20                    0.09    0.88    0.012
   5. BD (   1) O   2 - O   6        / 49. LP*(   6)Cu  20                    6.83    0.28    0.058
   5. BD (   1) O   2 - O   6        / 51. LP*(   8)Cu  20                    0.05    0.52    0.007
   5. BD (   1) O   2 - O   6        / 52. LP*(   9)Cu  20                    0.16    0.50    0.012
   5. BD (   1) O   2 - O   6        /529. RY*(   1)Cu  20                    0.08    0.99    0.012
   5. BD (   1) O   2 - O   6        /531. RY*(   3)Cu  20                    0.59    0.94    0.032
   5. BD (   1) O   2 - O   6        /532. RY*(   4)Cu  20                    0.03    1.42    0.009
   5. BD (   1) O   2 - O   6        /533. RY*(   5)Cu  20                    0.10    1.14    0.014
   5. BD (   1) O   2 - O   6        /534. RY*(   6)Cu  20                    0.11    0.89    0.014
   5. BD (   1) O   2 - O   6        /542. RY*(  14)Cu  20                    0.08    7.59    0.034
   5. BD (   1) O   2 - O   6        /543. RY*(  15)Cu  20                    0.05   65.13    0.076
   5. BD (   1) O   2 - O   6        /553. RY*(  25)Cu  20                    0.03    1.18    0.008
   5. BD (   1) O   2 - O   6        /559. RY*(  31)Cu  20                    0.07    1.01    0.011
   7. BD (   1) N   3 - H  10        / 49. LP*(   6)Cu  20                    0.04    0.68    0.007
   8. BD (   1) C   4 - C   5        / 49. LP*(   6)Cu  20                    0.25    0.66    0.016
   8. BD (   1) C   4 - C   5        / 50. LP*(   7)Cu  20                    0.09    0.85    0.011
   8. BD (   1) C   4 - C   5        / 51. LP*(   8)Cu  20                    0.16    0.91    0.016
   9. BD (   1) C   4 - H   8        / 49. LP*(   6)Cu  20                    0.14    0.53    0.011
   9. BD (   1) C   4 - H   8        / 52. LP*(   9)Cu  20                    0.08    0.75    0.010
  10. BD (   1) C   4 - H   9        / 49. LP*(   6)Cu  20                    0.03    0.53    0.005
  10. BD (   1) C   4 - H   9        / 51. LP*(   8)Cu  20                    0.03    0.78    0.007
  11. BD (   1) C   5 - O   6        / 49. LP*(   6)Cu  20                    0.09    1.01    0.012
  11. BD (   1) C   5 - O   6        / 50. LP*(   7)Cu  20                    0.06    1.20    0.011
  11. BD (   1) C   5 - O   6        / 51. LP*(   8)Cu  20                    0.07    1.26    0.012
  11. BD (   1) C   5 - O   6        /530. RY*(   2)Cu  20                    0.18    1.77    0.022
  11. BD (   1) C   5 - O   6        /532. RY*(   4)Cu  20                    0.05    2.15    0.013
  12. BD (   1) C   5 - N   7        / 49. LP*(   6)Cu  20                    0.22    0.82    0.017
  12. BD (   1) C   5 - N   7        / 51. LP*(   8)Cu  20                    0.18    1.07    0.018
  13. BD (   2) C   5 - N   7        / 49. LP*(   6)Cu  20                    0.05    0.40    0.006
  13. BD (   2) C   5 - N   7        / 51. LP*(   8)Cu  20                    0.03    0.65    0.006
  18. BD (   1) C  12 - H  15        / 50. LP*(   7)Cu  20                    0.03    0.66    0.006
  22. CR (   1) C   1                / 49. LP*(   6)Cu  20                    0.03   10.18    0.023
  22. CR (   1) C   1                / 50. LP*(   7)Cu  20                    0.04   10.37    0.025
  22. CR (   1) C   1                / 51. LP*(   8)Cu  20                    0.03   10.43    0.024
  23. CR (   1) O   2                / 49. LP*(   6)Cu  20                    0.08   18.91    0.050
  23. CR (   1) O   2                / 50. LP*(   7)Cu  20                    0.10   19.10    0.056
  23. CR (   1) O   2                / 51. LP*(   8)Cu  20                    0.03   19.15    0.029
  25. CR (   1) C   4                / 51. LP*(   8)Cu  20                    0.04   10.35    0.024
  26. CR (   1) C   5                / 49. LP*(   6)Cu  20                    0.05   10.18    0.030
  26. CR (   1) C   5                / 51. LP*(   8)Cu  20                    0.10   10.43    0.041
  27. CR (   1) O   6                / 49. LP*(   6)Cu  20                    0.11   18.91    0.060
  27. CR (   1) O   6                / 50. LP*(   7)Cu  20                    0.04   19.10    0.034
  27. CR (   1) O   6                / 51. LP*(   8)Cu  20                    0.13   19.16    0.063
  40. LP (   1) O   2                / 49. LP*(   6)Cu  20                    1.40    0.75    0.041
  40. LP (   1) O   2                / 50. LP*(   7)Cu  20                    0.84    0.94    0.036
  40. LP (   1) O   2                / 51. LP*(   8)Cu  20                    0.05    0.99    0.009
  41. LP (   2) O   2                / 49. LP*(   6)Cu  20                    0.06    0.29    0.006
  41. LP (   2) O   2                / 52. LP*(   9)Cu  20                    0.03    0.52    0.006
  42. LP (   1) O   6                / 49. LP*(   6)Cu  20                    1.60    0.76    0.045
  42. LP (   1) O   6                / 50. LP*(   7)Cu  20                    0.41    0.95    0.025
  42. LP (   1) O   6                / 51. LP*(   8)Cu  20                    0.47    1.01    0.028
  42. LP (   1) O   6                / 52. LP*(   9)Cu  20                    0.04    0.98    0.007
  43. LP (   2) O   6                / 49. LP*(   6)Cu  20                    0.06    0.29    0.005
  43. LP (   2) O   6                / 50. LP*(   7)Cu  20                    0.15    0.48    0.011
  43. LP (   2) O   6                / 51. LP*(   8)Cu  20                    0.05    0.54    0.007
  43. LP (   2) O   6                /529. RY*(   1)Cu  20                    0.10    1.00    0.014
  43. LP (   2) O   6                /533. RY*(   5)Cu  20                    0.04    1.15    0.009
 596. BD*(   1) O   2 - O   6        / 50. LP*(   7)Cu  20                    0.24    0.43    0.021
 596. BD*(   1) O   2 - O   6        /529. RY*(   1)Cu  20                    0.13    0.95    0.022
 596. BD*(   1) O   2 - O   6        /531. RY*(   3)Cu  20                    0.04    0.91    0.013

 from unit  2 to unit  1
  35. CR (   5)Cu  20                /596. BD*(   1) O   2 - O   6            0.07    2.65    0.022
  47. LP (   4)Cu  20                /604. BD*(   2) C   5 - N   7            0.03    0.32    0.004
  48. LP (   5)Cu  20                /592. BD*(   1) C   1 - O   2            0.05    0.79    0.008
  48. LP (   5)Cu  20                /596. BD*(   1) O   2 - O   6           12.45    0.05    0.037
  49. LP*(   6)Cu  20                / 87. RY*(   1) O   2                    0.23    0.71    0.075
  49. LP*(   6)Cu  20                / 88. RY*(   2) O   2                    0.05    0.79    0.038
  49. LP*(   6)Cu  20                / 92. RY*(   6) O   2                    0.03    1.07    0.036
  49. LP*(   6)Cu  20                /223. RY*(   1) O   6                    0.33    0.72    0.091
  49. LP*(   6)Cu  20                /224. RY*(   2) O   6                    0.07    0.81    0.043
  49. LP*(   6)Cu  20                /292. RY*(   2) H   8                    0.05    0.81    0.038
  49. LP*(   6)Cu  20                /592. BD*(   1) C   1 - O   2            0.20    0.50    0.054
  49. LP*(   6)Cu  20                /600. BD*(   1) C   4 - H   8            0.15    0.38    0.041
  49. LP*(   6)Cu  20                /602. BD*(   1) C   5 - O   6            0.22    0.47    0.055

 within unit  2
  49. LP*(   6)Cu  20                /531. RY*(   3)Cu  20                    1.21    0.67    0.170


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C5H10N2O2)
     1. BD (   1) C   1 - O   2          0.99688    -1.35858  598(v),53(g),595(g),444(v)
                                                    50(r),532(r),49(r),530(r)
                                                    529(r)
     2. BD (   1) C   1 - N   3          0.99316    -1.15878  155(v),594(g),444(v),156(v)
                                                    597(g),50(r),49(r)
     3. BD (   2) C   1 - N   3          0.85884    -0.68486  596(v),599(v),610(v),601(v)
                                                    611(v),158(v),88(v),600(v)
     4. BD (   1) C   1 - C  16          0.97010    -0.95596  596(v),597(v),87(v),122(v)
                                                    121(v),592(g),49(r),50(r)
                                                    51(r)
     5. BD (   1) O   2 - O   6          0.84981    -0.60192  604(v),594(v),49(r),599(v)
                                                    595(v),603(v),593(v),596(g)
                                                    531(r),56(v),192(v),189(v)
                                                    52(r),534(r),533(r),542(r)
                                                    529(r),559(r),51(r),543(r)
                                                    532(r),553(r)
     6. BD (   1) N   3 - C   4          0.99318    -1.09968  595(v),53(v),603(v),593(g)
                                                    189(v)
     7. BD (   1) N   3 - H  10          0.99151    -1.00450  592(v),55(v),155(v),600(v)
                                                    601(v),49(r)
     8. BD (   1) C   4 - C   5          0.95666    -0.98267  606(v),596(v),223(v),594(v)
                                                    593(v),121(v),257(v),258(v)
                                                    49(r),51(r),50(r)
     9. BD (   1) C   4 - H   8          0.97194    -0.85221  604(v),598(v),596(r),594(v)
                                                    49(r),52(r)
    10. BD (   1) C   4 - H   9          0.97454    -0.85637  602(v),594(v),593(v),604(v)
                                                    51(r),49(r)
    11. BD (   1) C   5 - O   6          0.99578    -1.33279  605(v),189(g),603(g),155(v)
                                                    530(r),49(r),51(r),50(r)
                                                    532(r)
    12. BD (   1) C   5 - N   7          0.99300    -1.14304  597(v),361(v),604(g),359(v)
                                                    155(v),599(g),606(g),49(r)
                                                    51(r)
    13. BD (   2) C   5 - N   7          0.93665    -0.72478  596(v),609(v),608(v),600(v)
                                                    360(v),604(g),597(v),603(g)
                                                    49(r),51(r)
    14. BD (   1) N   7 - H  11          0.99074    -0.98759  602(v),190(v),359(v),607(v)
                                                    191(v)
    15. BD (   1) N   7 - C  12          0.99361    -1.05301  599(v),189(v),603(g),193(v)
    16. BD (   1) C  12 - H  13          0.99325    -0.79049  603(v),604(v),605(v)
    17. BD (   1) C  12 - H  14          0.98716    -0.79035  605(v),604(v)
    18. BD (   1) C  12 - H  15          0.98043    -0.79607  604(v),605(v),50(r)
    19. BD (   1) C  16 - H  17          0.97833    -0.78438  594(v),593(v)
    20. BD (   1) C  16 - H  18          0.98273    -0.78503  594(v),593(v)
    21. BD (   1) C  16 - H  19          0.98499    -0.79441  592(v),593(v)
    22. CR (   1) C   1                  0.99968   -10.50490  597(v),124(v),50(r),51(r)
                                                    49(r)
    23. CR (   1) O   2                  0.99988   -19.23207  53(v),50(r),49(r),51(r)
    24. CR (   1) N   3                  0.99964   -14.53806  54(v),158(v),55(v),327(v)
    25. CR (   1) C   4                  0.99955   -10.42642  190(v),593(v),291(v),308(v)
                                                    602(v),51(r)
    26. CR (   1) C   5                  0.99962   -10.50577  606(v),160(v),51(r),49(r)
    27. CR (   1) O   6                  0.99989   -19.23399  189(v),51(r),49(r),50(r)
    28. CR (   1) N   7                  0.99963   -14.52146  190(v),361(v),344(v),189(v)
                                                    602(v)
    29. CR (   1) C  12                  0.99963   -10.34533  606(g),603(v),394(v),410(v)
    30. CR (   1) C  16                  0.99958   -10.31683  478(v),495(v),592(v),55(v)
    40. LP (   1) O   2                  0.98640    -1.06941  53(v),49(r),593(v),50(r)
                                                    595(v),51(r)
    41. LP (   2) O   2                  0.87056    -0.61906  594(v),593(v),595(v),54(v)
                                                    55(v),596(g),60(v),49(r)
                                                    52(r)
    42. LP (   1) O   6                  0.98575    -1.08280  189(v),49(r),599(v),603(v)
                                                    51(r),50(r),52(r)
    43. LP (   2) O   6                  0.87187    -0.61738  604(v),603(v),599(v),191(v)
                                                    596(g),190(v),50(r),529(r)
                                                    49(r),51(r),533(r)
    53. RY*(   1) C   1                  0.00657     0.79109   
    54. RY*(   2) C   1                  0.00291     1.65093   
    55. RY*(   3) C   1                  0.00169     1.20795   
    56. RY*(   4) C   1                  0.00109     1.76174   
    57. RY*(   5) C   1                  0.00059     1.45867   
    58. RY*(   6) C   1                  0.00044     1.90788   
    59. RY*(   7) C   1                  0.00023     1.84118   
    60. RY*(   8) C   1                  0.00013     1.01260   
    61. RY*(   9) C   1                  0.00008     3.31941   
    62. RY*(  10) C   1                  0.00006     0.96030   
    63. RY*(  11) C   1                  0.00003     3.93880   
    64. RY*(  12) C   1                  0.00001     1.13765   
    65. RY*(  13) C   1                  0.00001     2.88176   
    66. RY*(  14) C   1                  0.00000     1.88320   
    67. RY*(  15) C   1                  0.00000     7.18818   
    68. RY*(  16) C   1                  0.00001     3.02633   
    69. RY*(  17) C   1                  0.00000     7.06645   
    70. RY*(  18) C   1                  0.00000     7.04685   
    71. RY*(  19) C   1                  0.00001     2.53089   
    72. RY*(  20) C   1                  0.00001     1.54341   
    73. RY*(  21) C   1                  0.00000     6.94662   
    74. RY*(  22) C   1                  0.00000     1.36021   
    75. RY*(  23) C   1                  0.00000     1.50648   
    76. RY*(  24) C   1                  0.00000     7.27522   
    77. RY*(  25) C   1                  0.00000     6.88226   
    78. RY*(  26) C   1                  0.00000     2.82676   
    79. RY*(  27) C   1                  0.00000     6.81946   
    80. RY*(  28) C   1                  0.00000     3.26057   
    81. RY*(  29) C   1                  0.00000     3.26309   
    82. RY*(  30) C   1                  0.00000     3.30729   
    83. RY*(  31) C   1                  0.00000     3.47063   
    84. RY*(  32) C   1                  0.00000     3.55944   
    85. RY*(  33) C   1                  0.00000     3.88554   
    86. RY*(  34) C   1                  0.00000     3.73079   
    87. RY*(   1) O   2                  0.00228     0.38300   
    88. RY*(   2) O   2                  0.00065     0.46174   
    89. RY*(   3) O   2                  0.00021     0.51934   
    90. RY*(   4) O   2                  0.00013     1.24555   
    91. RY*(   5) O   2                  0.00009     1.26523   
    92. RY*(   6) O   2                  0.00008     0.74214   
    93. RY*(   7) O   2                  0.00009     2.21389   
    94. RY*(   8) O   2                  0.00003     1.52375   
    95. RY*(   9) O   2                  0.00003     1.86468   
    96. RY*(  10) O   2                  0.00001     2.00043   
    97. RY*(  11) O   2                  0.00002     2.24729   
    98. RY*(  12) O   2                  0.00000     4.51746   
    99. RY*(  13) O   2                  0.00000    49.28839   
   100. RY*(  14) O   2                  0.00000     3.30839   
   101. RY*(  15) O   2                  0.00000    14.14390   
   102. RY*(  16) O   2                  0.00000     4.79764   
   103. RY*(  17) O   2                  0.00000     2.97443   
   104. RY*(  18) O   2                  0.00000    14.00189   
   105. RY*(  19) O   2                  0.00000     1.36527   
   106. RY*(  20) O   2                  0.00000     2.61610   
   107. RY*(  21) O   2                  0.00000    13.91136   
   108. RY*(  22) O   2                  0.00000     3.81983   
   109. RY*(  23) O   2                  0.00000     3.26690   
   110. RY*(  24) O   2                  0.00000    14.00081   
   111. RY*(  25) O   2                  0.00000     1.14405   
   112. RY*(  26) O   2                  0.00000     3.25976   
   113. RY*(  27) O   2                  0.00000    13.89723   
   114. RY*(  28) O   2                  0.00000     4.93470   
   115. RY*(  29) O   2                  0.00000     4.70135   
   116. RY*(  30) O   2                  0.00000     5.00666   
   117. RY*(  31) O   2                  0.00000     4.90000   
   118. RY*(  32) O   2                  0.00000     4.97633   
   119. RY*(  33) O   2                  0.00000     5.05744   
   120. RY*(  34) O   2                  0.00000     4.91321   
   121. RY*(   1) N   3                  0.00162     0.65960   
   122. RY*(   2) N   3                  0.00110     0.81723   
   123. RY*(   3) N   3                  0.00046     0.92090   
   124. RY*(   4) N   3                  0.00034     1.31734   
   125. RY*(   5) N   3                  0.00022     1.27951   
   126. RY*(   6) N   3                  0.00015     1.81388   
   127. RY*(   7) N   3                  0.00008     2.64619   
   128. RY*(   8) N   3                  0.00006     2.08232   
   129. RY*(   9) N   3                  0.00003     2.03206   
   130. RY*(  10) N   3                  0.00002     2.79951   
   131. RY*(  11) N   3                  0.00001     0.92453   
   132. RY*(  12) N   3                  0.00000     4.00053   
   133. RY*(  13) N   3                  0.00000     1.02795   
   134. RY*(  14) N   3                  0.00001     2.48014   
   135. RY*(  15) N   3                  0.00000     9.84024   
   136. RY*(  16) N   3                  0.00001     3.83233   
   137. RY*(  17) N   3                  0.00001     2.95545   
   138. RY*(  18) N   3                  0.00000     9.91988   
   139. RY*(  19) N   3                  0.00001     0.72930   
   140. RY*(  20) N   3                  0.00000     2.62731   
   141. RY*(  21) N   3                  0.00000    10.00723   
   142. RY*(  22) N   3                  0.00000     4.39566   
   143. RY*(  23) N   3                  0.00000    34.44553   
   144. RY*(  24) N   3                  0.00000    10.24894   
   145. RY*(  25) N   3                  0.00000     1.25124   
   146. RY*(  26) N   3                  0.00000     2.80136   
   147. RY*(  27) N   3                  0.00000     9.52825   
   148. RY*(  28) N   3                  0.00000     3.82917   
   149. RY*(  29) N   3                  0.00000     3.90933   
   150. RY*(  30) N   3                  0.00000     3.92256   
   151. RY*(  31) N   3                  0.00000     4.15714   
   152. RY*(  32) N   3                  0.00000     4.08646   
   153. RY*(  33) N   3                  0.00000     4.23286   
   154. RY*(  34) N   3                  0.00000     4.22142   
   155. RY*(   1) C   4                  0.00326     0.80341   
   156. RY*(   2) C   4                  0.00130     0.53655   
   157. RY*(   3) C   4                  0.00071     1.31215   
   158. RY*(   4) C   4                  0.00059     1.14272   
   159. RY*(   5) C   4                  0.00030     1.83422   
   160. RY*(   6) C   4                  0.00029     0.93183   
   161. RY*(   7) C   4                  0.00012     1.58116   
   162. RY*(   8) C   4                  0.00010     1.98890   
   163. RY*(   9) C   4                  0.00006     1.97720   
   164. RY*(  10) C   4                  0.00004     2.27315   
   165. RY*(  11) C   4                  0.00003     2.52582   
   166. RY*(  12) C   4                  0.00001     1.98989   
   167. RY*(  13) C   4                  0.00000     1.51285   
   168. RY*(  14) C   4                  0.00001     1.98250   
   169. RY*(  15) C   4                  0.00000     5.42785   
   170. RY*(  16) C   4                  0.00000    19.71999   
   171. RY*(  17) C   4                  0.00000     2.33351   
   172. RY*(  18) C   4                  0.00000     6.55053   
   173. RY*(  19) C   4                  0.00001     1.87480   
   174. RY*(  20) C   4                  0.00000     2.83363   
   175. RY*(  21) C   4                  0.00000     6.48878   
   176. RY*(  22) C   4                  0.00001     2.43360   
   177. RY*(  23) C   4                  0.00001     2.02050   
   178. RY*(  24) C   4                  0.00000     6.24572   
   179. RY*(  25) C   4                  0.00001     1.98649   
   180. RY*(  26) C   4                  0.00000     2.47286   
   181. RY*(  27) C   4                  0.00000     6.17824   
   182. RY*(  28) C   4                  0.00000     3.42023   
   183. RY*(  29) C   4                  0.00000     3.35730   
   184. RY*(  30) C   4                  0.00000     3.45271   
   185. RY*(  31) C   4                  0.00000     3.51059   
   186. RY*(  32) C   4                  0.00000     3.60018   
   187. RY*(  33) C   4                  0.00000     3.49166   
   188. RY*(  34) C   4                  0.00000     3.24496   
   189. RY*(   1) C   5                  0.00686     0.80729   
   190. RY*(   2) C   5                  0.00284     1.19044   
   191. RY*(   3) C   5                  0.00195     1.68788   
   192. RY*(   4) C   5                  0.00095     1.79954   
   193. RY*(   5) C   5                  0.00054     1.53599   
   194. RY*(   6) C   5                  0.00040     1.72128   
   195. RY*(   7) C   5                  0.00033     1.59982   
   196. RY*(   8) C   5                  0.00015     1.21100   
   197. RY*(   9) C   5                  0.00013     1.48163   
   198. RY*(  10) C   5                  0.00006     1.91095   
   199. RY*(  11) C   5                  0.00005     1.55843   
   200. RY*(  12) C   5                  0.00002     1.32562   
   201. RY*(  13) C   5                  0.00003     1.77752   
   202. RY*(  14) C   5                  0.00002     1.33471   
   203. RY*(  15) C   5                  0.00002     8.11265   
   204. RY*(  16) C   5                  0.00000     2.47792   
   205. RY*(  17) C   5                  0.00001     2.61216   
   206. RY*(  18) C   5                  0.00000     7.18439   
   207. RY*(  19) C   5                  0.00000     4.75166   
   208. RY*(  20) C   5                  0.00000     1.84598   
   209. RY*(  21) C   5                  0.00000     6.94984   
   210. RY*(  22) C   5                  0.00000     1.50102   
   211. RY*(  23) C   5                  0.00000     8.10307   
   212. RY*(  24) C   5                  0.00000     6.99398   
   213. RY*(  25) C   5                  0.00000     1.19706   
   214. RY*(  26) C   5                  0.00000     7.07885   
   215. RY*(  27) C   5                  0.00000     6.83376   
   216. RY*(  28) C   5                  0.00000     3.20173   
   217. RY*(  29) C   5                  0.00000     3.38038   
   218. RY*(  30) C   5                  0.00000     3.33950   
   219. RY*(  31) C   5                  0.00000     3.77242   
   220. RY*(  32) C   5                  0.00000     3.69853   
   221. RY*(  33) C   5                  0.00000     3.67929   
   222. RY*(  34) C   5                  0.00000     3.70978   
   223. RY*(   1) O   6                  0.00211     0.40020   
   224. RY*(   2) O   6                  0.00106     0.48367   
   225. RY*(   3) O   6                  0.00022     0.41340   
   226. RY*(   4) O   6                  0.00015     0.98730   
   227. RY*(   5) O   6                  0.00008     1.15870   
   228. RY*(   6) O   6                  0.00008     1.89176   
   229. RY*(   7) O   6                  0.00006     1.51451   
   230. RY*(   8) O   6                  0.00005     0.95247   
   231. RY*(   9) O   6                  0.00003     3.17552   
   232. RY*(  10) O   6                  0.00003     1.24676   
   233. RY*(  11) O   6                  0.00000     4.84456   
   234. RY*(  12) O   6                  0.00000     4.26788   
   235. RY*(  13) O   6                  0.00000    49.45838   
   236. RY*(  14) O   6                  0.00000     3.36190   
   237. RY*(  15) O   6                  0.00000    14.08882   
   238. RY*(  16) O   6                  0.00001     1.42807   
   239. RY*(  17) O   6                  0.00000     3.32215   
   240. RY*(  18) O   6                  0.00000    14.04382   
   241. RY*(  19) O   6                  0.00000     4.12292   
   242. RY*(  20) O   6                  0.00001     2.95047   
   243. RY*(  21) O   6                  0.00000    13.86753   
   244. RY*(  22) O   6                  0.00001     1.03396   
   245. RY*(  23) O   6                  0.00000     3.39133   
   246. RY*(  24) O   6                  0.00000    14.02918   
   247. RY*(  25) O   6                  0.00001     1.09579   
   248. RY*(  26) O   6                  0.00000     3.13632   
   249. RY*(  27) O   6                  0.00000    14.05289   
   250. RY*(  28) O   6                  0.00000     5.03093   
   251. RY*(  29) O   6                  0.00000     4.85469   
   252. RY*(  30) O   6                  0.00000     5.22045   
   253. RY*(  31) O   6                  0.00000     4.97729   
   254. RY*(  32) O   6                  0.00000     4.95082   
   255. RY*(  33) O   6                  0.00000     4.93178   
   256. RY*(  34) O   6                  0.00000     4.78152   
   257. RY*(   1) N   7                  0.00141     0.64710   
   258. RY*(   2) N   7                  0.00118     0.74256   
   259. RY*(   3) N   7                  0.00038     1.58409   
   260. RY*(   4) N   7                  0.00027     2.19808   
   261. RY*(   5) N   7                  0.00021     1.52653   
   262. RY*(   6) N   7                  0.00008     2.01489   
   263. RY*(   7) N   7                  0.00006     2.48754   
   264. RY*(   8) N   7                  0.00003     3.10263   
   265. RY*(   9) N   7                  0.00003     1.55352   
   266. RY*(  10) N   7                  0.00001     1.17426   
   267. RY*(  11) N   7                  0.00001     0.62208   
   268. RY*(  12) N   7                  0.00002     3.20074   
   269. RY*(  13) N   7                  0.00000     1.19911   
   270. RY*(  14) N   7                  0.00000     1.94435   
   271. RY*(  15) N   7                  0.00000     9.59690   
   272. RY*(  16) N   7                  0.00000     4.24534   
   273. RY*(  17) N   7                  0.00001     1.77750   
   274. RY*(  18) N   7                  0.00000     9.48181   
   275. RY*(  19) N   7                  0.00000    34.86115   
   276. RY*(  20) N   7                  0.00000     2.66986   
   277. RY*(  21) N   7                  0.00000     9.76487   
   278. RY*(  22) N   7                  0.00000     0.68797   
   279. RY*(  23) N   7                  0.00000     4.03676   
   280. RY*(  24) N   7                  0.00000     9.84945   
   281. RY*(  25) N   7                  0.00000     3.98751   
   282. RY*(  26) N   7                  0.00000     2.69694   
   283. RY*(  27) N   7                  0.00000     9.79428   
   284. RY*(  28) N   7                  0.00000     3.77012   
   285. RY*(  29) N   7                  0.00000     3.97824   
   286. RY*(  30) N   7                  0.00000     3.95386   
   287. RY*(  31) N   7                  0.00000     3.86021   
   288. RY*(  32) N   7                  0.00000     4.24925   
   289. RY*(  33) N   7                  0.00000     4.23101   
   290. RY*(  34) N   7                  0.00000     3.58377   
   291. RY*(   1) H   8                  0.00044     1.37812   
   292. RY*(   2) H   8                  0.00027     0.48498   
   293. RY*(   3) H   8                  0.00018     0.73355   
   294. RY*(   4) H   8                  0.00008     1.92441   
   295. RY*(   5) H   8                  0.00005     2.13295   
   296. RY*(   6) H   8                  0.00005     1.87333   
   297. RY*(   7) H   8                  0.00001     0.72637   
   298. RY*(   8) H   8                  0.00000     1.52401   
   299. RY*(   9) H   8                  0.00000     8.12224   
   300. RY*(  10) H   8                  0.00000     8.17867   
   301. RY*(  11) H   8                  0.00001     3.07045   
   302. RY*(  12) H   8                  0.00000     8.22503   
   303. RY*(  13) H   8                  0.00001     3.47612   
   304. RY*(  14) H   8                  0.00001     3.43318   
   305. RY*(  15) H   8                  0.00000     3.79706   
   306. RY*(  16) H   8                  0.00000     3.51063   
   307. RY*(  17) H   8                  0.00000     3.63797   
   308. RY*(   1) H   9                  0.00027     1.03828   
   309. RY*(   2) H   9                  0.00015     0.65492   
   310. RY*(   3) H   9                  0.00011     0.87752   
   311. RY*(   4) H   9                  0.00008     1.71626   
   312. RY*(   5) H   9                  0.00006     2.64218   
   313. RY*(   6) H   9                  0.00003     2.23299   
   314. RY*(   7) H   9                  0.00001     1.22116   
   315. RY*(   8) H   9                  0.00001     0.74543   
   316. RY*(   9) H   9                  0.00000     8.16148   
   317. RY*(  10) H   9                  0.00001     3.39069   
   318. RY*(  11) H   9                  0.00000     7.84987   
   319. RY*(  12) H   9                  0.00000     7.34878   
   320. RY*(  13) H   9                  0.00000     3.65203   
   321. RY*(  14) H   9                  0.00000     3.29959   
   322. RY*(  15) H   9                  0.00000     3.64499   
   323. RY*(  16) H   9                  0.00000     3.81348   
   324. RY*(  17) H   9                  0.00000     3.38965   
   325. RY*(   1) H  10                  0.00040     0.79288   
   326. RY*(   2) H  10                  0.00024     1.66418   
   327. RY*(   3) H  10                  0.00021     1.60687   
   328. RY*(   4) H  10                  0.00013     0.82619   
   329. RY*(   5) H  10                  0.00006     1.00944   
   330. RY*(   6) H  10                  0.00003     2.63081   
   331. RY*(   7) H  10                  0.00001     3.97493   
   332. RY*(   8) H  10                  0.00002     0.60623   
   333. RY*(   9) H  10                  0.00000     8.55168   
   334. RY*(  10) H  10                  0.00000     1.63011   
   335. RY*(  11) H  10                  0.00000     7.80417   
   336. RY*(  12) H  10                  0.00000     7.76754   
   337. RY*(  13) H  10                  0.00000     3.55002   
   338. RY*(  14) H  10                  0.00000     3.17540   
   339. RY*(  15) H  10                  0.00000     3.67963   
   340. RY*(  16) H  10                  0.00000     3.68642   
   341. RY*(  17) H  10                  0.00000     3.29987   
   342. RY*(   1) H  11                  0.00040     0.84200   
   343. RY*(   2) H  11                  0.00026     1.27566   
   344. RY*(   3) H  11                  0.00021     1.49393   
   345. RY*(   4) H  11                  0.00010     1.05031   
   346. RY*(   5) H  11                  0.00006     1.41449   
   347. RY*(   6) H  11                  0.00004     1.13028   
   348. RY*(   7) H  11                  0.00002     3.85589   
   349. RY*(   8) H  11                  0.00002     1.99155   
   350. RY*(   9) H  11                  0.00000     8.13841   
   351. RY*(  10) H  11                  0.00000     1.70719   
   352. RY*(  11) H  11                  0.00000     7.84553   
   353. RY*(  12) H  11                  0.00000     8.09209   
   354. RY*(  13) H  11                  0.00000     3.39623   
   355. RY*(  14) H  11                  0.00000     3.40076   
   356. RY*(  15) H  11                  0.00000     3.72256   
   357. RY*(  16) H  11                  0.00000     3.51459   
   358. RY*(  17) H  11                  0.00000     3.58727   
   359. RY*(   1) C  12                  0.00138     0.91680   
   360. RY*(   2) C  12                  0.00075     0.93469   
   361. RY*(   3) C  12                  0.00058     0.93330   
   362. RY*(   4) C  12                  0.00006     1.30378   
   363. RY*(   5) C  12                  0.00006     1.42628   
   364. RY*(   6) C  12                  0.00003     1.10998   
   365. RY*(   7) C  12                  0.00000    22.75758   
   366. RY*(   8) C  12                  0.00000     1.18223   
   367. RY*(   9) C  12                  0.00000     1.72862   
   368. RY*(  10) C  12                  0.00000     0.42812   
   369. RY*(  11) C  12                  0.00000     1.39298   
   370. RY*(  12) C  12                  0.00000     1.88674   
   371. RY*(  13) C  12                  0.00000     0.96541   
   372. RY*(  14) C  12                  0.00000     2.30068   
   373. RY*(  15) C  12                  0.00000     6.30245   
   374. RY*(  16) C  12                  0.00001     1.35388   
   375. RY*(  17) C  12                  0.00000     2.05315   
   376. RY*(  18) C  12                  0.00000     5.98168   
   377. RY*(  19) C  12                  0.00000     1.47912   
   378. RY*(  20) C  12                  0.00000     2.23081   
   379. RY*(  21) C  12                  0.00000     5.83035   
   380. RY*(  22) C  12                  0.00001     1.35782   
   381. RY*(  23) C  12                  0.00000     2.08406   
   382. RY*(  24) C  12                  0.00000     6.06398   
   383. RY*(  25) C  12                  0.00000     1.61313   
   384. RY*(  26) C  12                  0.00000     2.50008   
   385. RY*(  27) C  12                  0.00000     6.49717   
   386. RY*(  28) C  12                  0.00000     3.63420   
   387. RY*(  29) C  12                  0.00000     3.53839   
   388. RY*(  30) C  12                  0.00000     3.61115   
   389. RY*(  31) C  12                  0.00000     3.61630   
   390. RY*(  32) C  12                  0.00000     3.68254   
   391. RY*(  33) C  12                  0.00000     3.62080   
   392. RY*(  34) C  12                  0.00000     3.56604   
   393. RY*(   1) H  13                  0.00018     0.79846   
   394. RY*(   2) H  13                  0.00013     1.43162   
   395. RY*(   3) H  13                  0.00005     1.70459   
   396. RY*(   4) H  13                  0.00005     1.79299   
   397. RY*(   5) H  13                  0.00002     1.51424   
   398. RY*(   6) H  13                  0.00000     7.93695   
   399. RY*(   7) H  13                  0.00000     0.87192   
   400. RY*(   8) H  13                  0.00000     3.12274   
   401. RY*(   9) H  13                  0.00000     7.25328   
   402. RY*(  10) H  13                  0.00000     0.91250   
   403. RY*(  11) H  13                  0.00000     3.68238   
   404. RY*(  12) H  13                  0.00000     6.84979   
   405. RY*(  13) H  13                  0.00000     3.76159   
   406. RY*(  14) H  13                  0.00000     3.66419   
   407. RY*(  15) H  13                  0.00000     3.40819   
   408. RY*(  16) H  13                  0.00000     3.83068   
   409. RY*(  17) H  13                  0.00000     3.49163   
   410. RY*(   1) H  14                  0.00022     0.91898   
   411. RY*(   2) H  14                  0.00011     1.55717   
   412. RY*(   3) H  14                  0.00007     2.10085   
   413. RY*(   4) H  14                  0.00004     1.01026   
   414. RY*(   5) H  14                  0.00003     1.27070   
   415. RY*(   6) H  14                  0.00000     7.54546   
   416. RY*(   7) H  14                  0.00001     1.04534   
   417. RY*(   8) H  14                  0.00001     1.96695   
   418. RY*(   9) H  14                  0.00000     7.09642   
   419. RY*(  10) H  14                  0.00001     1.76471   
   420. RY*(  11) H  14                  0.00001     3.56130   
   421. RY*(  12) H  14                  0.00000     8.62415   
   422. RY*(  13) H  14                  0.00000     3.06792   
   423. RY*(  14) H  14                  0.00000     3.78137   
   424. RY*(  15) H  14                  0.00000     3.82122   
   425. RY*(  16) H  14                  0.00000     3.10038   
   426. RY*(  17) H  14                  0.00000     4.03938   
   427. RY*(   1) H  15                  0.00024     0.86151   
   428. RY*(   2) H  15                  0.00012     1.58266   
   429. RY*(   3) H  15                  0.00009     1.71266   
   430. RY*(   4) H  15                  0.00004     0.71749   
   431. RY*(   5) H  15                  0.00001     2.10803   
   432. RY*(   6) H  15                  0.00001     1.40440   
   433. RY*(   7) H  15                  0.00000     7.35353   
   434. RY*(   8) H  15                  0.00001     3.77270   
   435. RY*(   9) H  15                  0.00000     8.26441   
   436. RY*(  10) H  15                  0.00001     0.77999   
   437. RY*(  11) H  15                  0.00001     2.36363   
   438. RY*(  12) H  15                  0.00000     7.14614   
   439. RY*(  13) H  15                  0.00000     3.80532   
   440. RY*(  14) H  15                  0.00000     3.19412   
   441. RY*(  15) H  15                  0.00000     3.85061   
   442. RY*(  16) H  15                  0.00000     3.72533   
   443. RY*(  17) H  15                  0.00000     3.51973   
   444. RY*(   1) C  16                  0.00101     0.89028   
   445. RY*(   2) C  16                  0.00045     1.30554   
   446. RY*(   3) C  16                  0.00032     0.77860   
   447. RY*(   4) C  16                  0.00015     1.26805   
   448. RY*(   5) C  16                  0.00010     1.19766   
   449. RY*(   6) C  16                  0.00005     1.38464   
   450. RY*(   7) C  16                  0.00001     1.34912   
   451. RY*(   8) C  16                  0.00000     0.88273   
   452. RY*(   9) C  16                  0.00000     2.36134   
   453. RY*(  10) C  16                  0.00000    22.74035   
   454. RY*(  11) C  16                  0.00000     0.66288   
   455. RY*(  12) C  16                  0.00000     2.50527   
   456. RY*(  13) C  16                  0.00000     0.51332   
   457. RY*(  14) C  16                  0.00000     1.64102   
   458. RY*(  15) C  16                  0.00000     6.41402   
   459. RY*(  16) C  16                  0.00000     1.72584   
   460. RY*(  17) C  16                  0.00001     1.35732   
   461. RY*(  18) C  16                  0.00000     6.73968   
   462. RY*(  19) C  16                  0.00000     0.52857   
   463. RY*(  20) C  16                  0.00001     1.91637   
   464. RY*(  21) C  16                  0.00000     6.81747   
   465. RY*(  22) C  16                  0.00000     2.14384   
   466. RY*(  23) C  16                  0.00000     2.05622   
   467. RY*(  24) C  16                  0.00000     6.84866   
   468. RY*(  25) C  16                  0.00001     0.95166   
   469. RY*(  26) C  16                  0.00000     1.62681   
   470. RY*(  27) C  16                  0.00000     6.38446   
   471. RY*(  28) C  16                  0.00000     3.58944   
   472. RY*(  29) C  16                  0.00000     3.56497   
   473. RY*(  30) C  16                  0.00000     3.59244   
   474. RY*(  31) C  16                  0.00000     3.63267   
   475. RY*(  32) C  16                  0.00000     3.53641   
   476. RY*(  33) C  16                  0.00000     3.56538   
   477. RY*(  34) C  16                  0.00000     3.39019   
   478. RY*(   1) H  17                  0.00021     1.07356   
   479. RY*(   2) H  17                  0.00012     1.55754   
   480. RY*(   3) H  17                  0.00005     2.99590   
   481. RY*(   4) H  17                  0.00005     1.23542   
   482. RY*(   5) H  17                  0.00002     0.62903   
   483. RY*(   6) H  17                  0.00003     2.57766   
   484. RY*(   7) H  17                  0.00000     0.81593   
   485. RY*(   8) H  17                  0.00000     1.54850   
   486. RY*(   9) H  17                  0.00000     6.99085   
   487. RY*(  10) H  17                  0.00001     2.47645   
   488. RY*(  11) H  17                  0.00000     8.17704   
   489. RY*(  12) H  17                  0.00000     8.15896   
   490. RY*(  13) H  17                  0.00000     3.54685   
   491. RY*(  14) H  17                  0.00000     3.55767   
   492. RY*(  15) H  17                  0.00000     3.62837   
   493. RY*(  16) H  17                  0.00000     3.52339   
   494. RY*(  17) H  17                  0.00000     3.63646   
   495. RY*(   1) H  18                  0.00024     1.26246   
   496. RY*(   2) H  18                  0.00013     1.09043   
   497. RY*(   3) H  18                  0.00008     1.32903   
   498. RY*(   4) H  18                  0.00006     2.75325   
   499. RY*(   5) H  18                  0.00002     1.30882   
   500. RY*(   6) H  18                  0.00002     2.21600   
   501. RY*(   7) H  18                  0.00000     1.05345   
   502. RY*(   8) H  18                  0.00000     1.21409   
   503. RY*(   9) H  18                  0.00000     8.02419   
   504. RY*(  10) H  18                  0.00000     2.50212   
   505. RY*(  11) H  18                  0.00000     7.49708   
   506. RY*(  12) H  18                  0.00000     7.84924   
   507. RY*(  13) H  18                  0.00000     3.51517   
   508. RY*(  14) H  18                  0.00000     3.54035   
   509. RY*(  15) H  18                  0.00000     3.65136   
   510. RY*(  16) H  18                  0.00000     3.51957   
   511. RY*(  17) H  18                  0.00000     3.76821   
   512. RY*(   1) H  19                  0.00023     0.96702   
   513. RY*(   2) H  19                  0.00012     1.47610   
   514. RY*(   3) H  19                  0.00005     0.99845   
   515. RY*(   4) H  19                  0.00005     2.86318   
   516. RY*(   5) H  19                  0.00004     1.17266   
   517. RY*(   6) H  19                  0.00003     2.64880   
   518. RY*(   7) H  19                  0.00001     0.97308   
   519. RY*(   8) H  19                  0.00001     2.66204   
   520. RY*(   9) H  19                  0.00000     8.39918   
   521. RY*(  10) H  19                  0.00000     7.62297   
   522. RY*(  11) H  19                  0.00000     1.06671   
   523. RY*(  12) H  19                  0.00000     7.18569   
   524. RY*(  13) H  19                  0.00000     3.66869   
   525. RY*(  14) H  19                  0.00000     3.25480   
   526. RY*(  15) H  19                  0.00000     3.89615   
   527. RY*(  16) H  19                  0.00000     3.91245   
   528. RY*(  17) H  19                  0.00000     3.42960   
   592. BD*(   1) C   1 - O   2          0.00984     0.17219   
   593. BD*(   1) C   1 - N   3          0.03904     0.09593   
   594. BD*(   2) C   1 - N   3          0.19108    -0.35802  596(v),593(g),610(v),599(v)
                                                    611(v),60(g),56(g)
   595. BD*(   1) C   1 - C  16          0.01704     0.06176   
   596. BD*(   1) O   2 - O   6          0.38439    -0.56538  594(v),604(v),595(v),599(v)
                                                    593(v),56(v),50(r),529(r)
                                                    531(r)
   597. BD*(   1) N   3 - C   4          0.01165    -0.00487   
   598. BD*(   1) N   3 - H  10          0.00668     0.08309   
   599. BD*(   1) C   4 - C   5          0.03401     0.00994   
   600. BD*(   1) C   4 - H   8          0.00773     0.05714   
   601. BD*(   1) C   4 - H   9          0.00521     0.07019   
   602. BD*(   1) C   5 - O   6          0.01001     0.14087   
   603. BD*(   1) C   5 - N   7          0.04371     0.10286   
   604. BD*(   2) C   5 - N   7          0.16475    -0.32494  49(r),603(g),596(v),600(v)
                                                    608(v),601(v),192(g),258(g)
                                                    606(g)
   605. BD*(   1) N   7 - H  11          0.00688     0.09191   
   606. BD*(   1) N   7 - C  12          0.00476     0.01755   
   607. BD*(   1) C  12 - H  13          0.00131     0.13498   
   608. BD*(   1) C  12 - H  14          0.00299     0.12853   
   609. BD*(   1) C  12 - H  15          0.00395     0.12029   
   610. BD*(   1) C  16 - H  17          0.00216     0.13287   
   611. BD*(   1) C  16 - H  18          0.00189     0.13217   
   612. BD*(   1) C  16 - H  19          0.00155     0.12517   
       -------------------------------
              Total Lewis   33.08500  ( 97.0280%)
        Valence non-Lewis    0.95063  (  2.7879%)
        Rydberg non-Lewis    0.06278  (  0.1841%)
       -------------------------------
            Total unit  1   34.09841  (100.0000%)
           Charge unit  1    0.90159

 Molecular unit  2  (Cu)
    31. CR (   1)Cu  20                  1.00000  -322.70443   
    32. CR (   2)Cu  20                  1.00000   -38.48717   
    33. CR (   3)Cu  20                  0.99995    -5.92816   
    34. CR (   4)Cu  20                  1.00000   -34.29467   
    35. CR (   5)Cu  20                  0.99993    -3.21374  596(r)
    36. CR (   6)Cu  20                  1.00000   -34.29486   
    37. CR (   7)Cu  20                  0.99996    -3.21369   
    38. CR (   8)Cu  20                  1.00000   -34.29358   
    39. CR (   9)Cu  20                  0.99997    -3.21353   
    44. LP (   1)Cu  20                  0.99991    -0.64825   
    45. LP (   2)Cu  20                  0.99987    -0.64861   
    46. LP (   3)Cu  20                  0.99979    -0.64999   
    47. LP (   4)Cu  20                  0.99933    -0.64733  604(r)
    48. LP (   5)Cu  20                  0.85047    -0.61688  596(r),592(r)
    49. LP*(   6)Cu  20                  0.04435    -0.32427   
    50. LP*(   7)Cu  20                  0.00394    -0.13356   
    51. LP*(   8)Cu  20                  0.00181    -0.07761   
    52. LP*(   9)Cu  20                  0.00099    -0.10313   
   529. RY*(   1)Cu  20                  0.00040     0.38644   
   530. RY*(   2)Cu  20                  0.00029     0.43229   
   531. RY*(   3)Cu  20                  0.00023     0.34098   
   532. RY*(   4)Cu  20                  0.00015     0.81352   
   533. RY*(   5)Cu  20                  0.00006     0.53665   
   534. RY*(   6)Cu  20                  0.00003     0.28739   
   535. RY*(   7)Cu  20                  0.00002     0.51755   
   536. RY*(   8)Cu  20                  0.00000    38.40730   
   537. RY*(   9)Cu  20                  0.00000   786.91319   
   538. RY*(  10)Cu  20                  0.00000   339.16820   
   539. RY*(  11)Cu  20                  0.00000     2.49714   
   540. RY*(  12)Cu  20                  0.00000    13.46047   
   541. RY*(  13)Cu  20                  0.00000    38.40674   
   542. RY*(  14)Cu  20                  0.00000     6.98537   
   543. RY*(  15)Cu  20                  0.00000    64.52908   
   544. RY*(  16)Cu  20                  0.00000     2.02965   
   545. RY*(  17)Cu  20                  0.00000    13.39951   
   546. RY*(  18)Cu  20                  0.00000    38.41049   
   547. RY*(  19)Cu  20                  0.00000     0.80959   
   548. RY*(  20)Cu  20                  0.00000     1.57845   
   549. RY*(  21)Cu  20                  0.00000     7.12824   
   550. RY*(  22)Cu  20                  0.00000     2.32390   
   551. RY*(  23)Cu  20                  0.00000     1.48979   
   552. RY*(  24)Cu  20                  0.00000     7.03796   
   553. RY*(  25)Cu  20                  0.00000     0.57785   
   554. RY*(  26)Cu  20                  0.00000     1.52842   
   555. RY*(  27)Cu  20                  0.00000     7.08442   
   556. RY*(  28)Cu  20                  0.00000    13.44366   
   557. RY*(  29)Cu  20                  0.00000     1.54046   
   558. RY*(  30)Cu  20                  0.00000     7.08473   
   559. RY*(  31)Cu  20                  0.00000     0.40524   
   560. RY*(  32)Cu  20                  0.00000     1.49297   
   561. RY*(  33)Cu  20                  0.00000     7.05781   
   562. RY*(  34)Cu  20                  0.00000     1.58167   
   563. RY*(  35)Cu  20                  0.00000     4.15416   
   564. RY*(  36)Cu  20                  0.00000    13.35960   
   565. RY*(  37)Cu  20                  0.00000     1.48757   
   566. RY*(  38)Cu  20                  0.00000     4.15442   
   567. RY*(  39)Cu  20                  0.00000    13.35984   
   568. RY*(  40)Cu  20                  0.00000     1.55422   
   569. RY*(  41)Cu  20                  0.00000     4.16157   
   570. RY*(  42)Cu  20                  0.00000    13.36207   
   571. RY*(  43)Cu  20                  0.00000     1.53284   
   572. RY*(  44)Cu  20                  0.00000     4.15938   
   573. RY*(  45)Cu  20                  0.00000    13.35967   
   574. RY*(  46)Cu  20                  0.00000     1.60478   
   575. RY*(  47)Cu  20                  0.00000     4.17739   
   576. RY*(  48)Cu  20                  0.00000    13.36501   
   577. RY*(  49)Cu  20                  0.00000     1.57376   
   578. RY*(  50)Cu  20                  0.00000     4.18633   
   579. RY*(  51)Cu  20                  0.00000    13.36534   
   580. RY*(  52)Cu  20                  0.00000     1.57093   
   581. RY*(  53)Cu  20                  0.00000     4.19456   
   582. RY*(  54)Cu  20                  0.00000    13.36947   
   583. RY*(  55)Cu  20                  0.00000     5.75628   
   584. RY*(  56)Cu  20                  0.00000     5.75594   
   585. RY*(  57)Cu  20                  0.00000     5.75954   
   586. RY*(  58)Cu  20                  0.00000     5.75324   
   587. RY*(  59)Cu  20                  0.00000     5.75922   
   588. RY*(  60)Cu  20                  0.00000     5.76312   
   589. RY*(  61)Cu  20                  0.00000     5.75747   
   590. RY*(  62)Cu  20                  0.00000     5.76103   
   591. RY*(  63)Cu  20                  0.00000     5.75770   
       -------------------------------
              Total Lewis   13.84920  ( 99.6237%)
        Valence non-Lewis    0.05110  (  0.3676%)
        Rydberg non-Lewis    0.00121  (  0.0087%)
       -------------------------------
            Total unit  2   13.90150  (100.0000%)
           Charge unit  2    0.59850
 Sorting of NBOs:                   31   32   36   34   38   27   23   24   28   26
 Sorting of NBOs:                   22   25   29   30   33   35   37   39    1   11
 Sorting of NBOs:                    2   12    6   42   40   15    7   14    8    4
 Sorting of NBOs:                   10    9   18   21   16   17   20   19   13    3
 Sorting of NBOs:                   46   45   44   47   41   43   48    5  596  594
 Sorting of NBOs:                  604   49   50   52   51  597  599  606  600  595
 Sorting of NBOs:                  601  598  605  593  603  609  612  608  611  610
 Sorting of NBOs:                  607  602  592  534  531   87  529  223  559  225
 Sorting of NBOs:                  368  530   88  224  292  456  535   89  462  156
 Sorting of NBOs:                  533  553  332  267  482  257  309  121  454  278
 Sorting of NBOs:                  430  297  139  293   92  258  315  446  436   53
 Sorting of NBOs:                  325  393  155  189  547  532  484  122  328  342
 Sorting of NBOs:                  427  399  310  451  444  402  359  410  123  131
 Sorting of NBOs:                  160  361  360  468  230   62  371  512  518  226
 Sorting of NBOs:                  514  329  413   60  133  244  308  416  345  501
 Sorting of NBOs:                  522  478  496  247  364  347   64  158  111  227
 Sorting of NBOs:                  516  266  366  190  213  448  269   55  196  502
 Sorting of NBOs:                  314  481   90  232  145  495   91  447  414  343
 Sorting of NBOs:                  125  362  445  499  157  124  200  497  202  450
 Sorting of NBOs:                  374  460  380   74  105  291  449  369  432  346
 Sorting of NBOs:                  363  238  394   57  513  377  197  565  551  560
 Sorting of NBOs:                  344  210   75  167  397  229   94  298  261  554
 Sorting of NBOs:                  571  193  557   72  485  265  568  411  479  199
 Sorting of NBOs:                  580  577  548  161  562  428  259  195  574  327
 Sorting of NBOs:                  383  469  334  457   54  326  191  395  351  429
 Sorting of NBOs:                  311  194  459  367   56  419  273  201  396  192
 Sorting of NBOs:                  126  159   59  208   95  296  173   66  370  228
 Sorting of NBOs:                   58  198  463  294  270  417  163  168  179  162
 Sorting of NBOs:                  166  349   96  262  177  544  129  375  466  128
 Sorting of NBOs:                  381  412  431  295  465  260   93  500  378  313
 Sorting of NBOs:                   97  164  372  550  171  452  437  176  180  487
 Sorting of NBOs:                  204  134  263  539  384  504  455  165   71  483
 Sorting of NBOs:                  205  106  140  330  312  127  517  519  276  282
 Sorting of NBOs:                  498  130  146   78  174  515   65  242  137  103
 Sorting of NBOs:                  480   68  422  301  425  264  400  248  338  231
 Sorting of NBOs:                  440  268  216  188  525  112   80   81  109  321
 Sorting of NBOs:                  341   82  100   61  239  218  183  236  217  324
 Sorting of NBOs:                  477  317  245  354  355  407  182  528  304  184
 Sorting of NBOs:                   83  303  409  187  185  306  357  507  510  443
 Sorting of NBOs:                  493  475  387  508  490  337  491   84  420  472
 Sorting of NBOs:                  476  392  290  358  471  473  186  388  389  391
 Sorting of NBOs:                  492  474  386  494  307  322  509  320  406  524
 Sorting of NBOs:                  221  339  403  390  340  220  222  356  442   86
 Sorting of NBOs:                  405  511  284  219  434  423  305  439  323  108
 Sorting of NBOs:                  424  148  408  136  441  348  287   85  526  149
 Sorting of NBOs:                  527  150   63  286  331  285  281  132  279  426
 Sorting of NBOs:                  152  241  563  566  151  572  569  575  578  581
 Sorting of NBOs:                  154  289  153  272  288  234  142   98  115  207
 Sorting of NBOs:                  256  102  233  251  117  120  255  114  254  118
 Sorting of NBOs:                  253  116  250  119  252  169  586  584  583  589
 Sorting of NBOs:                  591  587  585  590  588  379  376  382  181  178
 Sorting of NBOs:                  373  470  458  175  385  172  461  464   79  215
 Sorting of NBOs:                  467  404   77   73  209  542  486  212  552   70
 Sorting of NBOs:                  561   69  214  555  558  418  549  438  206  523
 Sorting of NBOs:                   67  401   76  319  433  505  415  521  336  335
 Sorting of NBOs:                  352  506  318  398  503  353  211  203  299  350
 Sorting of NBOs:                  489  316  488  300  302  435  520  333  421  274
 Sorting of NBOs:                  147  271  277  283  135  280  138  141  144  564
 Sorting of NBOs:                  573  567  570  576  579  582  545  556  540  243
 Sorting of NBOs:                  113  107  110  104  246  240  249  237  101  170
 Sorting of NBOs:                  453  365  143  275  541  536  546   99  235  543
 Sorting of NBOs:                  538  537
 Reordering of NBOs for storage:    31   32   36   34   38   27   23   24   28   26
 Reordering of NBOs for storage:    22   25   29   30   33   35   37   39    1   11
 Reordering of NBOs for storage:     2   12    6   42   40   15    7   14    8    4
 Reordering of NBOs for storage:    10    9   18   21   16   17   20   19   13    3
 Reordering of NBOs for storage:    46   45   44   47   41   43   48    5  596  594
 Reordering of NBOs for storage:   604   49   50   52   51  597  599  606  600  595
 Reordering of NBOs for storage:   601  598  605  593  603  609  612  608  611  610
 Reordering of NBOs for storage:   607  602  592  534  531   87  529  223  559  225
 Reordering of NBOs for storage:   368  530   88  224  292  456  535   89  462  156
 Reordering of NBOs for storage:   533  553  332  267  482  257  309  121  454  278
 Reordering of NBOs for storage:   430  297  139  293   92  258  315  446  436   53
 Reordering of NBOs for storage:   325  393  155  189  547  532  484  122  328  342
 Reordering of NBOs for storage:   427  399  310  451  444  402  359  410  123  131
 Reordering of NBOs for storage:   160  361  360  468  230   62  371  512  518  226
 Reordering of NBOs for storage:   514  329  413   60  133  244  308  416  345  501
 Reordering of NBOs for storage:   522  478  496  247  364  347   64  158  111  227
 Reordering of NBOs for storage:   516  266  366  190  213  448  269   55  196  502
 Reordering of NBOs for storage:   314  481   90  232  145  495   91  447  414  343
 Reordering of NBOs for storage:   125  362  445  499  157  124  200  497  202  450
 Reordering of NBOs for storage:   374  460  380   74  105  291  449  369  432  346
 Reordering of NBOs for storage:   363  238  394   57  513  377  197  565  551  560
 Reordering of NBOs for storage:   344  210   75  167  397  229   94  298  261  554
 Reordering of NBOs for storage:   571  193  557   72  485  265  568  411  479  199
 Reordering of NBOs for storage:   580  577  548  161  562  428  259  195  574  327
 Reordering of NBOs for storage:   383  469  334  457   54  326  191  395  351  429
 Reordering of NBOs for storage:   311  194  459  367   56  419  273  201  396  192
 Reordering of NBOs for storage:   126  159   59  208   95  296  173   66  370  228
 Reordering of NBOs for storage:    58  198  463  294  270  417  163  168  179  162
 Reordering of NBOs for storage:   166  349   96  262  177  544  129  375  466  128
 Reordering of NBOs for storage:   381  412  431  295  465  260   93  500  378  313
 Reordering of NBOs for storage:    97  164  372  550  171  452  437  176  180  487
 Reordering of NBOs for storage:   204  134  263  539  384  504  455  165   71  483
 Reordering of NBOs for storage:   205  106  140  330  312  127  517  519  276  282
 Reordering of NBOs for storage:   498  130  146   78  174  515   65  242  137  103
 Reordering of NBOs for storage:   480   68  422  301  425  264  400  248  338  231
 Reordering of NBOs for storage:   440  268  216  188  525  112   80   81  109  321
 Reordering of NBOs for storage:   341   82  100   61  239  218  183  236  217  324
 Reordering of NBOs for storage:   477  317  245  354  355  407  182  528  304  184
 Reordering of NBOs for storage:    83  303  409  187  185  306  357  507  510  443
 Reordering of NBOs for storage:   493  475  387  508  490  337  491   84  420  472
 Reordering of NBOs for storage:   476  392  290  358  471  473  186  388  389  391
 Reordering of NBOs for storage:   492  474  386  494  307  322  509  320  406  524
 Reordering of NBOs for storage:   221  339  403  390  340  220  222  356  442   86
 Reordering of NBOs for storage:   405  511  284  219  434  423  305  439  323  108
 Reordering of NBOs for storage:   424  148  408  136  441  348  287   85  526  149
 Reordering of NBOs for storage:   527  150   63  286  331  285  281  132  279  426
 Reordering of NBOs for storage:   152  241  563  566  151  572  569  575  578  581
 Reordering of NBOs for storage:   154  289  153  272  288  234  142   98  115  207
 Reordering of NBOs for storage:   256  102  233  251  117  120  255  114  254  118
 Reordering of NBOs for storage:   253  116  250  119  252  169  586  584  583  589
 Reordering of NBOs for storage:   591  587  585  590  588  379  376  382  181  178
 Reordering of NBOs for storage:   373  470  458  175  385  172  461  464   79  215
 Reordering of NBOs for storage:   467  404   77   73  209  542  486  212  552   70
 Reordering of NBOs for storage:   561   69  214  555  558  418  549  438  206  523
 Reordering of NBOs for storage:    67  401   76  319  433  505  415  521  336  335
 Reordering of NBOs for storage:   352  506  318  398  503  353  211  203  299  350
 Reordering of NBOs for storage:   489  316  488  300  302  435  520  333  421  274
 Reordering of NBOs for storage:   147  271  277  283  135  280  138  141  144  564
 Reordering of NBOs for storage:   573  567  570  576  579  582  545  556  540  243
 Reordering of NBOs for storage:   113  107  110  104  246  240  249  237  101  170
 Reordering of NBOs for storage:   453  365  143  275  541  536  546   99  235  543
 Reordering of NBOs for storage:   538  537
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  
 Labels of output orbitals:  BD  BD  BD  LP  LP  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  LP  LP  LP  LP  LP  LP  LP  BD  BD* BD* BD* LP* LP* LP* LP* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 1\1\GINC-LONG-70A4001LUX\SP\UB3PW91\6-311++G(3df,3pd)\C5H10Cu1N2O2(2+,
 2)\LONG\28-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) ge
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 9746,-1.667667\C,0,0.72512,-3.412665,-0.313145\O,0,0.967103,-2.441441,
 0.488099\N,0,-0.200181,-4.359981,-0.055813\H,0,0.933847,-2.771631,-2.2
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 ,-0.346546,-5.083967,-0.750639\C,0,-1.149123,-4.301975,1.073605\H,0,-1
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 9,-3.451222,0.951439\C,0,4.866434,-1.819358,-1.950968\H,0,5.14676,-1.5
 26991,-2.969634\H,0,5.188848,-1.015862,-1.280563\H,0,5.400432,-2.73985
 5,-1.69266\Cu,0,0.681618,-0.311279,-0.484194\\Version=ES64L-G09RevD.01
 \State=2-A\HF=-2096.2869214\S2=0.765185\S2-1=0.\S2A=0.750148\RMSD=5.93
 5e-09\Dipole=-0.3451646,-1.260083,-0.4277125\Quadrupole=9.6096034,6.96
 99011,-16.5795045,4.1835449,-13.1198488,0.2835642\PG=C01 [X(C5H10Cu1N2
 O2)]\\@


 IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD

                                        -- FRANZ KAFKA
 Job cpu time:       0 days  2 hours 28 minutes 32.3 seconds.
 File lengths (MBytes):  RWF=    346 Int=      0 D2E=      0 Chk=     18 Scr=      1
 Normal termination of Gaussian 09 at Sun Jun 28 04:51:37 2020.
